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

C20H18ClNO2 — CID 46741769

IUPAC6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1cccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)c1
InChIInChI=1S/C20H18ClNO2/c1-11-4-2-5-12(10-11)18-14-7-3-6-13(14)17-15(20(23)24)8-9-16(21)19(17)22-18/h2-6,8-10,13-14,18,22H,7H2,1H3,(H,23,24)
InChIKeyIZUOHUNJPKZQET-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.17
Rot. Bonds2

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

6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 46741769) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID46741769
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1cccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)c1
InChIInChI=1S/C20H18ClNO2/c1-11-4-2-5-12(10-11)18-14-7-3-6-13(14)17-15(20(23)24)8-9-16(21)19(17)22-18/h2-6,8-10,13-14,18,22H,7H2,1H3,(H,23,24)
InChIKeyIZUOHUNJPKZQET-UHFFFAOYSA-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

(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 92664459
(3aS,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 66485470
(3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427467
9-chloro-6-methyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242070
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126162900
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 11900245
(3aR,4R,9bS)-4-(2-carboxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126174235
(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 110209052
(3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335736
(3aR,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335734

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 46741769) is 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1cccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)c1.
What is the InChIKey of 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is IZUOHUNJPKZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-4-2-5-12(10-11)18-14-7-3-6-13(14)17-15(20(23)24)8-9-16(21)19(17)22-18/h2-6,8-10,13-14,18,22H,7H2,1H3,(H,23,24).
What are the key properties of 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-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 6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 46741769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).