4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C19H15Cl2NO2 — CID 11881397

About 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 11881397) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• PubChem CID: 11881397
• Molecular Formula: C19H15Cl2NO2
• Molecular Weight: 360.24 g/mol
• Exact Mass: 359.05
• IUPAC Name: 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C19H15Cl2NO2/c20-14-8-9-15(21)18-16(14)12-2-1-3-13(12)17(22-18)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,12-13,17,22H,3H2,(H,23,24)/t12-,13+,17-/m0/s1
• InChIKey: KBWDYBOXSLHMSD-AHIWAGSCSA-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 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The IUPAC name of 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 11881397) is 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

What is the SMILES notation for 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The canonical SMILES for 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3c(Cl)ccc(Cl)c3[C@H]3C=CC[C@H]32)cc1.

What is the InChIKey of 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The InChIKey is KBWDYBOXSLHMSD-AHIWAGSCSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c20-14-8-9-15(21)18-16(14)12-2-1-3-13(12)17(22-18)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,12-13,17,22H,3H2,(H,23,24)/t12-,13+,17-/m0/s1.

What are the key properties of 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic 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 4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 11881397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).