3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one

C20H26N2O3 — CID 118761464

IUPAC3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cc3ccccc3n(C)c1=O)CC2
InChIInChI=1S/C20H26N2O3/c1-21-17-6-4-3-5-14(17)11-15(19(21)24)13-22-10-9-20(25-2)8-7-16(23)12-18(20)22/h3-6,11,16,18,23H,7-10,12-13H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyOTLOXEUFMKJJBQ-IMFGXOCKSA-N
MW342.44 g/mol
LogP2.04
Rot. Bonds3

About 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one

3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one (PubChem CID 118761464) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
PubChem CID118761464
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cc3ccccc3n(C)c1=O)CC2
InChIInChI=1S/C20H26N2O3/c1-21-17-6-4-3-5-14(17)11-15(19(21)24)13-22-10-9-20(25-2)8-7-16(23)12-18(20)22/h3-6,11,16,18,23H,7-10,12-13H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyOTLOXEUFMKJJBQ-IMFGXOCKSA-N
XLogP2.04
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one with MolForge

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Related Compounds

3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
CID 118794406
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118795535
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118784992
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553
3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 118772404
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-methylquinolin-2-one
CID 91765227
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 118761837
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
3-[[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]methyl]-1-methylquinolin-2-one
CID 164688908

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one?
The IUPAC name of 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one (CID 118761464) is 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one is CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cc3ccccc3n(C)c1=O)CC2.
What is the InChIKey of 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one?
The InChIKey is OTLOXEUFMKJJBQ-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-21-17-6-4-3-5-14(17)11-15(19(21)24)13-22-10-9-20(25-2)8-7-16(23)12-18(20)22/h3-6,11,16,18,23H,7-10,12-13H2,1-2H3/t16-,18+,20-/m1/s1.
What are the key properties of 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one?
3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 118761464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).