Summary

IMPPAT Phytochemical identifier: IMPHY008753

Phytochemical name: (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one

Synonymous chemical names:
rhombifoline

External chemical identifiers:
CID:442963, MolPort-046-790-400

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Chemical structure information

SMILES:
C=CCCN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

InChI:
InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13-/m0/s1

InChIKey:
ZVTFRRVBMAUIQW-STQMWFEESA-N

DeepSMILES:
C=CCCNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CNCC2C1

Scaffold Graph/Node level:
OC1CCCC2C3CNCC(C3)CN12

Scaffold Graph level:
CC1CCCC2C3CCCC(C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Cytisine and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids, Quinolizidine alkaloids

NP-Likeness score: -0.304

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Chemical structure download