(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C27H34N4O2 — CID 69433524

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(=O)n1c([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc2cccnc21
InChIInChI=1S/C27H34N4O2/c1-16(32)31-24(29-21-6-5-15-28-25(21)31)20-9-8-18-17-7-10-22-27(3,14-12-23(33)30(22)4)19(17)11-13-26(18,20)2/h5-6,12,14-15,17-20,22H,7-11,13H2,1-4H3/t17-,18-,19-,20+,22+,26-,27+/m0/s1
InChIKeyZJELWRLFSSHZRH-ICUGTVGZSA-N
MW446.60 g/mol
LogP4.81
Rot. Bonds1

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 69433524) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID69433524
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(=O)n1c([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc2cccnc21
InChIInChI=1S/C27H34N4O2/c1-16(32)31-24(29-21-6-5-15-28-25(21)31)20-9-8-18-17-7-10-22-27(3,14-12-23(33)30(22)4)19(17)11-13-26(18,20)2/h5-6,12,14-15,17-20,22H,7-11,13H2,1-4H3/t17-,18-,19-,20+,22+,26-,27+/m0/s1
InChIKeyZJELWRLFSSHZRH-ICUGTVGZSA-N
XLogP4.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67481860
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 87781451
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67618649
[4-[(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]urea
CID 16727121
2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
CID 11295063
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(pyridin-3-ylmethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354663
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide
CID 59691348
2-(6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-2-fluoro-N-[(3-fluoro-2-pyridinyl)methyl]acetamide
CID 76557999
(1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 11655050
1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea
CID 11282824
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750674

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 69433524) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CC(=O)n1c([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc2cccnc21.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is ZJELWRLFSSHZRH-ICUGTVGZSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-16(32)31-24(29-21-6-5-15-28-25(21)31)20-9-8-18-17-7-10-22-27(3,14-12-23(33)30(22)4)19(17)11-13-26(18,20)2/h5-6,12,14-15,17-20,22H,7-11,13H2,1-4H3/t17-,18-,19-,20+,22+,26-,27+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 446.60 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69433524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).