1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone

C20H18ClNO2 — CID 1417604

About 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone

1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone (PubChem CID 1417604) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone
• PubChem CID: 1417604
• Molecular Formula: C20H18ClNO2
• Molecular Weight: 339.82 g/mol
• Exact Mass: 339.10
• IUPAC Name: 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone
• SMILES: CC(=O)c1ccc(O)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C20H18ClNO2/c1-11(23)14-9-10-17(24)20-18(14)15-3-2-4-16(15)19(22-20)12-5-7-13(21)8-6-12/h2-3,5-10,15-16,19,22,24H,4H2,1H3/t15-,16+,19-/m0/s1
• InChIKey: XNLLUKGSUWZNBI-FCEWJHQRSA-N
• XLogP: 5.07
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.82
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone?

The IUPAC name of 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone (CID 1417604) is 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone.

What is the SMILES notation for 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone?

The canonical SMILES for 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone is CC(=O)c1ccc(O)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2.

What is the InChIKey of 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone?

The InChIKey is XNLLUKGSUWZNBI-FCEWJHQRSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11(23)14-9-10-17(24)20-18(14)15-3-2-4-16(15)19(22-20)12-5-7-13(21)8-6-12/h2-3,5-10,15-16,19,22,24H,4H2,1H3/t15-,16+,19-/m0/s1.

What are the key properties of 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone?

1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone has a molecular weight of 339.82 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone is sourced from PubChem (CID 1417604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).