IMPPAT Phytochemical information: 
(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
Summary

SMILES: CN1CCCC(=O)[C@H]1CC[C@@H]1N(C)CCCC1=O
InChI: InChI=1S/C14H24N2O2/c1-15-9-3-5-13(17)11(15)7-8-12-14(18)6-4-10-16(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
InChIKey: ROKQWKQASDDNEO-TXEJJXNPSA-N
DeepSMILES: CNCCCC=O)[C@H]6CC[C@@H]NC)CCCC6=O
Scaffold Graph/Node/Bond level: O=C1CCCNC1CCC1NCCCC1=O
Scaffold Graph/Node level: OC1CCCNC1CCC1NCCCC1O
Scaffold Graph level: CC1CCCCC1CCC1CCCCC1C
Functional groups: CN(C)C; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
Synonymous chemical names:
hyalbidone
External chemical identifiers:
CID:CID_101608997; ZINC:ZINC000015204643
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 252.36
Log P RDKit 1.09
Topological polar surface area (Å2) RDKit 40.62
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.75
(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.20
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No