(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C19H15BrClNO2 — CID 1000836

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

(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 1000836) has the molecular formula C19H15BrClNO2 and a molecular weight of 404.69 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 1000836
• Molecular Formula: C19H15BrClNO2
• Molecular Weight: 404.69 g/mol
• Exact Mass: 403.00
• IUPAC Name: (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: O=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2
• InChI: InChI=1S/C19H15BrClNO2/c20-12-4-1-3-10(7-12)17-14-6-2-5-13(14)15-8-11(19(23)24)9-16(21)18(15)22-17/h1-5,7-9,13-14,17,22H,6H2,(H,23,24)/t13-,14-,17+/m0/s1
• InChIKey: BFERHBIYSDDSTB-GRDNDAEWSA-N
• XLogP: 5.63
• 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	404.69
LogP ≤ 5	5.63
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-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 1000836) is (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2.

What is the InChIKey of (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is BFERHBIYSDDSTB-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H15BrClNO2/c20-12-4-1-3-10(7-12)17-14-6-2-5-13(14)15-8-11(19(23)24)9-16(21)18(15)22-17/h1-5,7-9,13-14,17,22H,6H2,(H,23,24)/t13-,14-,17+/m0/s1.

What are the key properties of (3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

(3aS,4S,9bS)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 404.69 g/mol, XLogP of 5.63, 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-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 1000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).