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

C20H18ClNO2 — CID 6559798

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

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

(3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 6559798) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID6559798
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-5-10-16(20(23)24)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(21)9-7-12/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/t14-,15+,19+/m1/s1
InChIKeyMIUBSDCCDUMSBA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 6559798) is (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1ccc(C(=O)O)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is MIUBSDCCDUMSBA-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-5-10-16(20(23)24)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(21)9-7-12/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/t14-,15+,19+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-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 (3aS,4R,9bR)-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 6559798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).