4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C20H18ClNO2 — CID 707308

IUPAC4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/t14-,15+,19+/m1/s1
InChIKeyJOGOJDAYENVHIR-VCBZYWHSSA-N
MW339.82 g/mol
LogP5.17
Rot. Bonds2

About 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 707308) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID707308
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/t14-,15+,19+/m1/s1
InChIKeyJOGOJDAYENVHIR-VCBZYWHSSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid
CID 52912222
7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3757934
4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2972836
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771379
7-(2-Chlorophenyl)-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[4,5]pyrido[3,2,1-ij]cyclopenta[c]quinoline-2-carboxylic acid
CID 4119493
4-[(2S,4R)-1-Acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-quinolinyl]benzoic acid
CID 67207673
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771380
4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7111513
4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2947139
4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136831
4-(4-isopropylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6620825
US10252984, Table 2.41
CID 2226238

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 707308) is 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is Cc1ccc(Cl)c2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is JOGOJDAYENVHIR-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/t14-,15+,19+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 339.82 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).