(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid

C24H21NO2 — CID 126007137

IUPAC(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
SMILESCc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@H]32)c1
InChIInChI=1S/C24H21NO2/c1-14-6-4-8-16(12-14)22-20-13-15-7-2-3-9-17(15)21(20)18-10-5-11-19(24(26)27)23(18)25-22/h2-12,20-22,25H,13H2,1H3,(H,26,27)/t20-,21-,22+/m1/s1
InChIKeyTVYUXCRLXHBGBK-VSKRKVRLSA-N
MW355.44 g/mol
LogP5.16
Rot. Bonds2

About (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid

(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid (PubChem CID 126007137) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
PubChem CID126007137
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
SMILESCc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@H]32)c1
InChIInChI=1S/C24H21NO2/c1-14-6-4-8-16(12-14)22-20-13-15-7-2-3-9-17(15)21(20)18-10-5-11-19(24(26)27)23(18)25-22/h2-12,20-22,25H,13H2,1H3,(H,26,27)/t20-,21-,22+/m1/s1
InChIKeyTVYUXCRLXHBGBK-VSKRKVRLSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid with MolForge

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Related Compounds

(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126001153
(6S,6aS,11bR)-6-(4-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126004666
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 1289666
(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate
CID 7237553
N-ethyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242082
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242111
(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 7114562
(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 110209052
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The IUPAC name of (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid (CID 126007137) is (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid.
What is the SMILES notation for (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The canonical SMILES for (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid is Cc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@H]32)c1.
What is the InChIKey of (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
The InChIKey is TVYUXCRLXHBGBK-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H21NO2/c1-14-6-4-8-16(12-14)22-20-13-15-7-2-3-9-17(15)21(20)18-10-5-11-19(24(26)27)23(18)25-22/h2-12,20-22,25H,13H2,1H3,(H,26,27)/t20-,21-,22+/m1/s1.
What are the key properties of (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid?
(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid is sourced from PubChem (CID 126007137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).