[(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

C25H26Cl2N2O — CID 124718521

About [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

[(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 124718521) has the molecular formula C25H26Cl2N2O and a molecular weight of 441.40 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
• PubChem CID: 124718521
• Molecular Formula: C25H26Cl2N2O
• Molecular Weight: 441.40 g/mol
• Exact Mass: 440.14
• IUPAC Name: [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C25H26Cl2N2O/c1-15-5-2-3-12-29(15)25(30)16-8-11-23-21(13-16)18-6-4-7-19(18)24(28-23)20-10-9-17(26)14-22(20)27/h4,6,8-11,13-15,18-19,24,28H,2-3,5,7,12H2,1H3/t15-,18-,19-,24-/m1/s1
• InChIKey: CRBAGAYXTWLVSR-WCGJNUNOSA-N
• XLogP: 6.83
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
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 [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The IUPAC name of [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 124718521) is [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The canonical SMILES for [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.

What is the InChIKey of [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The InChIKey is CRBAGAYXTWLVSR-WCGJNUNOSA-N. The full InChI is InChI=1S/C25H26Cl2N2O/c1-15-5-2-3-12-29(15)25(30)16-8-11-23-21(13-16)18-6-4-7-19(18)24(28-23)20-10-9-17(26)14-22(20)27/h4,6,8-11,13-15,18-19,24,28H,2-3,5,7,12H2,1H3/t15-,18-,19-,24-/m1/s1.

What are the key properties of [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

[(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 441.40 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 124718521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).