(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C21H35NO2 — CID 69300811

IUPAC(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H35NO2/c1-5-13-12-16-20(2,11-9-18(24)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)23/h13-17,19,23H,5-12H2,1-4H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1
InChIKeyOGLYAMXGQBKYMA-GXIOHPKFSA-N
MW333.52 g/mol
LogP3.85
Rot. Bonds1

About (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 69300811) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID69300811
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H35NO2/c1-5-13-12-16-20(2,11-9-18(24)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)23/h13-17,19,23H,5-12H2,1-4H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1
InChIKeyOGLYAMXGQBKYMA-GXIOHPKFSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(3aS,3bR,9aR,9bR,11aS)-2-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57170164
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 70255682
(3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 70253438
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-1-[(2S)-2-hydroxybutan-2-yl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22875675
(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70073014
(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57075501
(2S,3aS,5aR,9aR,9bS,11aR)-2-hydroxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 42615366
(4S,9aR,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10158802
N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-heptylacetamide
CID 44597850
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57248405

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 69300811) is (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is OGLYAMXGQBKYMA-GXIOHPKFSA-N. The full InChI is InChI=1S/C21H35NO2/c1-5-13-12-16-20(2,11-9-18(24)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)23/h13-17,19,23H,5-12H2,1-4H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 333.52 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69300811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).