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

C30H38ClN3O — CID 56834949

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

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 56834949) has the molecular formula C30H38ClN3O and a molecular weight of 492.11 g/mol. Its IUPAC name is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 56834949
• Molecular Formula: C30H38ClN3O
• Molecular Weight: 492.11 g/mol
• Exact Mass: 491.27
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
• SMILES: O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1
• InChIKey: BVBQXGDSJPQNKF-PCUPTAKISA-N
• XLogP: 5.88
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.11
LogP ≤ 5	5.88
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 [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (CID 56834949) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.

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

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

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

The InChIKey is BVBQXGDSJPQNKF-PCUPTAKISA-N. The full InChI is InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1.

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

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 492.11 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 56834949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).