(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

C19H28INO3 — CID 57110909

IUPAC(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(I)(C(=O)O)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28INO3/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(20,16(23)24)15(22)21-14/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13+,14?,17-,18+,19?/m0/s1
InChIKeyNWMHEWAMPCRSAB-CUOCNUSESA-N
MW445.34 g/mol
LogP3.77
Rot. Bonds1

About (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

(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 (PubChem CID 57110909) has the molecular formula C19H28INO3 and a molecular weight of 445.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57110909
Molecular FormulaC19H28INO3
Molecular Weight445.34 g/mol
Exact Mass445.11
IUPAC Name(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(I)(C(=O)O)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28INO3/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(20,16(23)24)15(22)21-14/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13+,14?,17-,18+,19?/m0/s1
InChIKeyNWMHEWAMPCRSAB-CUOCNUSESA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (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 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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57260426
(3aS,3bS,9aS,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-9-carboxylic acid
CID 70396435
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-8-silyloxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 173319901
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
CID 57323884
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57227837
(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,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
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57325083
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carbaldehyde
CID 174423417
(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
(3aS,3bS,5aR,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-9-carboxamide
CID 67898864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(I)(C(=O)O)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is NWMHEWAMPCRSAB-CUOCNUSESA-N. The full InChI is InChI=1S/C19H28INO3/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(20,16(23)24)15(22)21-14/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13+,14?,17-,18+,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.34 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57110909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).