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

C20H24N2O4 — CID 118794406

IUPAC3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3ccccc3n(C)c1=O)CC2
InChIInChI=1S/C20H24N2O4/c1-21-16-6-4-3-5-13(16)11-15(18(21)24)19(25)22-10-9-20(26-2)8-7-14(23)12-17(20)22/h3-6,11,14,17,23H,7-10,12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyHDDBHAQCDJJAMA-CFLQYTFWSA-N
MW356.42 g/mol
LogP1.68
Rot. Bonds2

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

3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one (PubChem CID 118794406) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
PubChem CID118794406
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3ccccc3n(C)c1=O)CC2
InChIInChI=1S/C20H24N2O4/c1-21-16-6-4-3-5-13(16)11-15(18(21)24)19(25)22-10-9-20(26-2)8-7-14(23)12-17(20)22/h3-6,11,14,17,23H,7-10,12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyHDDBHAQCDJJAMA-CFLQYTFWSA-N
XLogP1.68
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.68
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-indole-1-carbonyl]-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-indol-1-yl]methyl]-1-methylquinolin-2-one
CID 118761464
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-chloro-1-methylindol-2-yl)methanone
CID 119068074
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 118789393
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 119064238
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
CID 118762943
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 118778143
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
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
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 118792773
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

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-indole-1-carbonyl]-1-methylquinolin-2-one?
The IUPAC name of 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) is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-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-indole-1-carbonyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3ccccc3n(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-indole-1-carbonyl]-1-methylquinolin-2-one?
The InChIKey is HDDBHAQCDJJAMA-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-21-16-6-4-3-5-13(16)11-15(18(21)24)19(25)22-10-9-20(26-2)8-7-14(23)12-17(20)22/h3-6,11,14,17,23H,7-10,12H2,1-2H3/t14-,17+,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-indole-1-carbonyl]-1-methylquinolin-2-one?
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one has a molecular weight of 356.42 g/mol, XLogP of 1.68, 2 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-indole-1-carbonyl]-1-methylquinolin-2-one is sourced from PubChem (CID 118794406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).