(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

C27H40N2O — CID 57189018

IUPAC(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCC(Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O/c1-4-18(17-19-7-5-6-16-28-19)21-9-10-22-20-8-11-24-27(3,15-13-25(30)29-24)23(20)12-14-26(21,22)2/h5-7,16,18,20-24H,4,8-15,17H2,1-3H3,(H,29,30)/t18?,20-,21+,22-,23-,24+,26+,27+/m0/s1
InChIKeyBPFXDZOZLJKTOZ-REQFAZMHSA-N
MW408.63 g/mol
LogP5.79
Rot. Bonds4

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 57189018) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID57189018
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCC(Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O/c1-4-18(17-19-7-5-6-16-28-19)21-9-10-22-20-8-11-24-27(3,15-13-25(30)29-24)23(20)12-14-26(21,22)2/h5-7,16,18,20-24H,4,8-15,17H2,1-3H3,(H,29,30)/t18?,20-,21+,22-,23-,24+,26+,27+/m0/s1
InChIKeyBPFXDZOZLJKTOZ-REQFAZMHSA-N
XLogP5.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1R,3aS,3bS,9aR,9bS,11aR)-1-[1-(2-methoxyphenyl)butan-2-yl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619288
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67617789
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(1-aminoethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22871984
2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 175683361
benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate
CID 70269255
phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 71502706
(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
(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750639
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
methyl (2S)-2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-3-phenylpropanoate
CID 10994470
1-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]ethyl 2,2-dimethylpropanoate
CID 70181114
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(E)-2-pyridin-3-ylethenyl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619139

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 57189018) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is CCC(Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is BPFXDZOZLJKTOZ-REQFAZMHSA-N. The full InChI is InChI=1S/C27H40N2O/c1-4-18(17-19-7-5-6-16-28-19)21-9-10-22-20-8-11-24-27(3,15-13-25(30)29-24)23(20)12-14-26(21,22)2/h5-7,16,18,20-24H,4,8-15,17H2,1-3H3,(H,29,30)/t18?,20-,21+,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 408.63 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(1-pyridin-2-ylbutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57189018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).