(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C21H33NO2 — CID 22879803

IUPAC(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H33NO2/c1-12-11-16-14-5-6-17-20(3,10-8-18(24)22-17)15(14)7-9-21(16,4)19(12)13(2)23/h6,12-16,19,23H,5,7-11H2,1-4H3,(H,22,24)/t12-,13?,14-,15+,16+,19-,20-,21+/m1/s1
InChIKeyFVDQVZXLPFGLLZ-BNJVOTEYSA-N
MW331.50 g/mol
LogP3.88
Rot. Bonds1

About (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 22879803) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID22879803
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H33NO2/c1-12-11-16-14-5-6-17-20(3,10-8-18(24)22-17)15(14)7-9-21(16,4)19(12)13(2)23/h6,12-16,19,23H,5,7-11H2,1-4H3,(H,22,24)/t12-,13?,14-,15+,16+,19-,20-,21+/m1/s1
InChIKeyFVDQVZXLPFGLLZ-BNJVOTEYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69035325
(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676
(3aS,3bR,9aR,9bR,11aS)-1-dimethylsilyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 123257492
(1E)-1-hydrazinylidene-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinolin-7-one
CID 87577625
(8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162867247
(3aS,3bS,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11417379
(1S,3aS,3bS,9aR,9bS,11aS)-N,N-dibenzyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750691
(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750650
(9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 171036814
(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-1-pyridin-3-yl-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 46205268

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 22879803) is (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC(O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is FVDQVZXLPFGLLZ-BNJVOTEYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-12-11-16-14-5-6-17-20(3,10-8-18(24)22-17)15(14)7-9-21(16,4)19(12)13(2)23/h6,12-16,19,23H,5,7-11H2,1-4H3,(H,22,24)/t12-,13?,14-,15+,16+,19-,20-,21+/m1/s1.
What are the key properties of (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 331.50 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-2,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 22879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).