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

C28H35ClN3O+ — CID 58549001

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

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone (PubChem CID 58549001) has the molecular formula C28H35ClN3O+ and a molecular weight of 465.06 g/mol. Its IUPAC name is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone
• PubChem CID: 58549001
• Molecular Formula: C28H35ClN3O+
• Molecular Weight: 465.06 g/mol
• Exact Mass: 464.25
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone
• SMILES: O=C([C@@H]1C[NH2+]C[C@]12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCC1
• InChI: InChI=1S/C28H34ClN3O/c29-26-12-11-22-24(31-26)10-5-14-28(22)18-30-17-23(28)27(33)32-15-13-21(19-6-2-1-3-7-19)16-25(32)20-8-4-9-20/h1-3,6-7,11-12,20-21,23,25,30H,4-5,8-10,13-18H2/p+1/t21?,23-,25?,28-/m0/s1
• InChIKey: FVIVBKZBKUMVOR-HYRBUCMKSA-O
• XLogP: 4.08
• TPSA: 49.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.06
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone (CID 58549001) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone.

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

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone is O=C([C@@H]1C[NH2+]C[C@]12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCC1.

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

The InChIKey is FVIVBKZBKUMVOR-HYRBUCMKSA-O. The full InChI is InChI=1S/C28H34ClN3O/c29-26-12-11-22-24(31-26)10-5-14-28(22)18-30-17-23(28)27(33)32-15-13-21(19-6-2-1-3-7-19)16-25(32)20-8-4-9-20/h1-3,6-7,11-12,20-21,23,25,30H,4-5,8-10,13-18H2/p+1/t21?,23-,25?,28-/m0/s1.

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

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 465.06 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58549001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).