(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid

C19H29NO3 — CID 151904028

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)O)C(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO3/c1-18-9-3-4-13(18)12-5-6-15-19(2,14(12)7-10-18)11-8-16(21)20(15)17(22)23/h12-15H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15+,18-,19+/m0/s1
InChIKeySTIXWAADNHQLAU-AQPSJQEXSA-N
MW319.44 g/mol
LogP4.29
Rot. Bonds

About (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid

(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid (PubChem CID 151904028) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid
PubChem CID151904028
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)O)C(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO3/c1-18-9-3-4-13(18)12-5-6-15-19(2,14(12)7-10-18)11-8-16(21)20(15)17(22)23/h12-15H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15+,18-,19+/m0/s1
InChIKeySTIXWAADNHQLAU-AQPSJQEXSA-N
XLogP4.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(3S,4R)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 146035865
(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-8-carboxamide
CID 57272705
(3aS,3bS,9aR,9bR,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57110909
(3aS,3bS,9aR,9bR,11aR)-2,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57089441
(8S,9R,10R,13S,14S)-4-acetamido-N-tert-butyl-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxamide
CID 57200714
(5S)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45043847
(3aS,3bS,9aR,9bR,11aS)-N-benzhydryl-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57024100
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57174037
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid (CID 151904028) is (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)O)C(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid?
The InChIKey is STIXWAADNHQLAU-AQPSJQEXSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18-9-3-4-13(18)12-5-6-15-19(2,14(12)7-10-18)11-8-16(21)20(15)17(22)23/h12-15H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15+,18-,19+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid?
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid has a molecular weight of 319.44 g/mol, XLogP of 4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 151904028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).