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

C26H33NO4 — CID 70253427

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@@]32C)c1
InChIInChI=1S/C26H33NO4/c1-24-12-11-22(28)27-21(24)8-7-18-19(24)9-13-25(2)20(18)10-14-26(25,23(29)30)16-5-4-6-17(15-16)31-3/h4-6,11-12,15,18-21H,7-10,13-14H2,1-3H3,(H,27,28)(H,29,30)/t18-,19-,20+,21?,24-,25+,26?/m1/s1
InChIKeySXUDMYGVUKMXRQ-WQXJRPDSSA-N
MW423.55 g/mol
LogP4.31
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 70253427) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID70253427
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@@]32C)c1
InChIInChI=1S/C26H33NO4/c1-24-12-11-22(28)27-21(24)8-7-18-19(24)9-13-25(2)20(18)10-14-26(25,23(29)30)16-5-4-6-17(15-16)31-3/h4-6,11-12,15,18-21H,7-10,13-14H2,1-3H3,(H,27,28)(H,29,30)/t18-,19-,20+,21?,24-,25+,26?/m1/s1
InChIKeySXUDMYGVUKMXRQ-WQXJRPDSSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide
CID 87894136
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15887559
(1S,3aS,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71161580
(3aS,3bS,9aR,9bR,11aS)-N-[2-(4-methoxyphenyl)-1-phenylethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750495
(3aS,3bS,9aR,9bR,11aS)-1-(cyclobutanecarbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57117475
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
CID 45482911
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 154584899
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-3',3',9a,11a-tetramethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,6'-oxane]-2',7-dione
CID 46882242
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbaldehyde
CID 22860440
(3aS,3bS,9aR,9bR,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57284606
1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-4-yl]-3-(3-methoxyphenyl)urea
CID 57020810
methyl 2-[[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 18632996

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid (CID 70253427) is (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid is COc1cccc(C2(C(=O)O)CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@@]32C)c1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is SXUDMYGVUKMXRQ-WQXJRPDSSA-N. The full InChI is InChI=1S/C26H33NO4/c1-24-12-11-22(28)27-21(24)8-7-18-19(24)9-13-25(2)20(18)10-14-26(25,23(29)30)16-5-4-6-17(15-16)31-3/h4-6,11-12,15,18-21H,7-10,13-14H2,1-3H3,(H,27,28)(H,29,30)/t18-,19-,20+,21?,24-,25+,26?/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid?
(3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-(3-methoxyphenyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 70253427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).