(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

C24H41NO2 — CID 22875675

IUPAC(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
SMILESCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H41NO2/c1-7-24(5,27)18-9-8-16-21-15(2)14-19-23(4,13-11-20(26)25(19)6)17(21)10-12-22(16,18)3/h15-19,21,27H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,21-,22-,23+,24-/m0/s1
InChIKeyZRYZXGSSLFIPAY-DJBGKDIVSA-N
MW375.60 g/mol
LogP4.87
Rot. Bonds2

About (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

(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 (PubChem CID 22875675) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22875675
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(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
SMILESCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H41NO2/c1-7-24(5,27)18-9-8-16-21-15(2)14-19-23(4,13-11-20(26)25(19)6)17(21)10-12-22(16,18)3/h15-19,21,27H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,21-,22-,23+,24-/m0/s1
InChIKeyZRYZXGSSLFIPAY-DJBGKDIVSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 59878768
(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
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-N-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67718849
(2S,3aS,5aR,9aR,9bS,11aR)-2-methoxy-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 51008571
(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
(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 70255564
1-adamantyl N-[(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 67675100
N-[(3aS,3bS,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,3-difluorobenzamide
CID 22873517

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is ZRYZXGSSLFIPAY-DJBGKDIVSA-N. The full InChI is InChI=1S/C24H41NO2/c1-7-24(5,27)18-9-8-16-21-15(2)14-19-23(4,13-11-20(26)25(19)6)17(21)10-12-22(16,18)3/h15-19,21,27H,7-14H2,1-6H3/t15-,16-,17-,18-,19+,21-,22-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.60 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).