(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

C25H34N2O — CID 67619139

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C=C/c1cccnc1
InChIInChI=1S/C25H34N2O/c1-24-13-11-21-19(8-10-22-25(21,2)14-12-23(28)27-22)20(24)9-7-18(24)6-5-17-4-3-15-26-16-17/h3-6,15-16,18-22H,7-14H2,1-2H3,(H,27,28)/b6-5+/t18-,19-,20-,21-,22?,24+,25+/m0/s1
InChIKeyVJXQGIXLUOSVTM-WXBNVTBUSA-N
MW378.56 g/mol
LogP5.23
Rot. Bonds2

About (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

(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 (PubChem CID 67619139) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67619139
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C=C/c1cccnc1
InChIInChI=1S/C25H34N2O/c1-24-13-11-21-19(8-10-22-25(21,2)14-12-23(28)27-22)20(24)9-7-18(24)6-5-17-4-3-15-26-16-17/h3-6,15-16,18-22H,7-14H2,1-2H3,(H,27,28)/b6-5+/t18-,19-,20-,21-,22?,24+,25+/m0/s1
InChIKeyVJXQGIXLUOSVTM-WXBNVTBUSA-N
XLogP5.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67618253
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(E)-2-thiophen-2-ylethenyl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619317
(3aS,3bS,9aR,9bR,11aS)-1-(2-fluorophenyl)-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 70256223
(3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
CID 67875226
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
1-(1-hydroxyethyl)-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 21470059
(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
(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
4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyridin-3-ylethenyl)cyclohexan-1-ol
CID 66838195
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2-aminobenzoyl)-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 57245814
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71221116
[(1S,3aS,3bR,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]quinolin-1-yl] hydrogen carbonate
CID 69022399

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C=C/c1cccnc1.
What is the InChIKey of (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?
The InChIKey is VJXQGIXLUOSVTM-WXBNVTBUSA-N. The full InChI is InChI=1S/C25H34N2O/c1-24-13-11-21-19(8-10-22-25(21,2)14-12-23(28)27-22)20(24)9-7-18(24)6-5-17-4-3-15-26-16-17/h3-6,15-16,18-22H,7-14H2,1-2H3,(H,27,28)/b6-5+/t18-,19-,20-,21-,22?,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.56 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67619139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).