(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C19H15Cl2NO2 — CID 11889513

About (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 11889513) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 11889513
• Molecular Formula: C19H15Cl2NO2
• Molecular Weight: 360.24 g/mol
• Exact Mass: 359.05
• IUPAC Name: (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2
• InChI: InChI=1S/C19H15Cl2NO2/c20-15-6-2-5-13(17(15)21)18-12-4-1-3-11(12)14-9-10(19(23)24)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2,(H,23,24)/t11-,12-,18-/m0/s1
• InChIKey: PNARUOLTJDSYIV-PZROIBLQSA-N
• XLogP: 5.52
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.24
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 11889513) is (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2.

What is the InChIKey of (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is PNARUOLTJDSYIV-PZROIBLQSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c20-15-6-2-5-13(17(15)21)18-12-4-1-3-11(12)14-9-10(19(23)24)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2,(H,23,24)/t11-,12-,18-/m0/s1.

What are the key properties of (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 360.24 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 11889513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).