(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C20H18ClNO2 — CID 126191302

IUPAC(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCc1ccc([C@@H]2Nc3c(Cl)cc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H18ClNO2/c1-11-5-7-12(8-6-11)18-15-4-2-3-14(15)16-9-13(20(23)24)10-17(21)19(16)22-18/h2-3,5-10,14-15,18,22H,4H2,1H3,(H,23,24)/t14-,15+,18+/m1/s1
InChIKeyQNCUFNLWLSNYAR-VKJFTORMSA-N
MW339.82 g/mol
LogP5.17
Rot. Bonds2

About (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 126191302) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID126191302
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCc1ccc([C@@H]2Nc3c(Cl)cc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H18ClNO2/c1-11-5-7-12(8-6-11)18-15-4-2-3-14(15)16-9-13(20(23)24)10-17(21)19(16)22-18/h2-3,5-10,14-15,18,22H,4H2,1H3,(H,23,24)/t14-,15+,18+/m1/s1
InChIKeyQNCUFNLWLSNYAR-VKJFTORMSA-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

(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
(3aR,4S,9bS)-6-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6545008
(3aS,4R,9bS)-4-(4-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7210991
(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 110209052
4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7373149
4-(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2974736
(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1000836
(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 39373782
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
(3aS,4R,9bS)-8-chloro-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164240
(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6567155
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 126191302) is (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is Cc1ccc([C@@H]2Nc3c(Cl)cc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is QNCUFNLWLSNYAR-VKJFTORMSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-5-7-12(8-6-11)18-15-4-2-3-14(15)16-9-13(20(23)24)10-17(21)19(16)22-18/h2-3,5-10,14-15,18,22H,4H2,1H3,(H,23,24)/t14-,15+,18+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic 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 (3aS,4R,9bR)-6-chloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 126191302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).