(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone

C28H36ClN3O — CID 76543529

About (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone

(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone (PubChem CID 76543529) has the molecular formula C28H36ClN3O and a molecular weight of 466.07 g/mol. Its IUPAC name is (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 76543529
• Molecular Formula: C28H36ClN3O
• Molecular Weight: 466.07 g/mol
• Exact Mass: 465.25
• IUPAC Name: (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone
• SMILES: CC(C)CC1CC(c2ccccc2)CCN1C(=O)C1CNCC12CCCc1nc(Cl)ccc12
• InChI: InChI=1S/C28H36ClN3O/c1-19(2)15-22-16-21(20-7-4-3-5-8-20)12-14-32(22)27(33)24-17-30-18-28(24)13-6-9-25-23(28)10-11-26(29)31-25/h3-5,7-8,10-11,19,21-22,24,30H,6,9,12-18H2,1-2H3
• InChIKey: KMRIAFWCNLYEMK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.07
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone (CID 76543529) is (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone is CC(C)CC1CC(c2ccccc2)CCN1C(=O)C1CNCC12CCCc1nc(Cl)ccc12.

What is the InChIKey of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone?

The InChIKey is KMRIAFWCNLYEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O/c1-19(2)15-22-16-21(20-7-4-3-5-8-20)12-14-32(22)27(33)24-17-30-18-28(24)13-6-9-25-23(28)10-11-26(29)31-25/h3-5,7-8,10-11,19,21-22,24,30H,6,9,12-18H2,1-2H3.

What are the key properties of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone?

(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone has a molecular weight of 466.07 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 76543529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).