Summary

IMPPAT Phytochemical identifier: IMPHY010513

Phytochemical name: dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate

Synonymous chemical names:
tetrahydrosecamine

External chemical identifiers:
CID:10101080, ChEMBL:CHEMBL455539

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Chemical structure information

SMILES:
CCC1CCCN(C1)CCc1c2ccccc2[nH]c1[C@]1(CC[C@H](c2n1c1ccccc1c2CCN1CCCC(C1)CC)C(=O)OC)C(=O)OC

InChI:
InChI=1S/C42H56N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,15-18,29-30,35,43H,5-6,11-14,19-28H2,1-4H3/t29?,30?,35-,42-/m1/s1

InChIKey:
HWBGBIQGALATDY-OIVLGYHJSA-N

DeepSMILES:
CCCCCCNC6)CCccccccc6[nH]c9[C@]CC[C@H]cn6cccccc6c9CCNCCCCC6)CC))))))))))))))))))C=O)OC))))))C=O)OC

Functional groups:
CN(C)C, COC(C)=O, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(CCN3CCCCC3)c(C3CCCc4c(CCN5CCCCC5)c5ccccc5n43)[nH]c2c1

Scaffold Graph/Node level:
C1CCN(CCC2C3CCCCC3NC2C2CCCC3C(CCN4CCCCC4)C4CCCCC4N32)CC1

Scaffold Graph level:
C1CCC(CCC2C3CCCCC3CC2C2CCCC3C(CCC4CCCCC4)C4CCCCC4C23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 0.363

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Chemical structure download