Summary

IMPPAT Phytochemical identifier: IMPHY014829

Phytochemical name: 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one

Synonymous chemical names:
bellaradine

External chemical identifiers:
CID:164599

---

Chemical structure information

SMILES:
O=C(CC1CCCN1C)C[C@@H]1CCCN1C

InChI:
InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12?/m0/s1

InChIKey:
ZEBIACKKLGVLFZ-PXYINDEMSA-N

DeepSMILES:
O=CCCCCCN5C)))))))C[C@@H]CCCN5C

Functional groups:
CC(C)=O, CN(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCCN1)CC1CCCN1

Scaffold Graph/Node level:
OC(CC1CCCN1)CC1CCCN1

Scaffold Graph level:
CC(CC1CCCC1)CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: 0.296

---

Chemical structure download