(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one

C30H38ClN3O2+2 — CID 58549105

About (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one

(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one (PubChem CID 58549105) has the molecular formula C30H38ClN3O2+2 and a molecular weight of 508.11 g/mol. Its IUPAC name is (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one.

Molecular Properties

• Compound Name: (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
• PubChem CID: 58549105
• Molecular Formula: C30H38ClN3O2+2
• Molecular Weight: 508.11 g/mol
• Exact Mass: 507.26
• IUPAC Name: (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
• SMILES: O=C1CC[C@]2(C[NH2+]C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2ccc(Cl)[nH+]c21
• InChI: InChI=1S/C30H36ClN3O2/c31-27-12-11-23-28(33-27)26(35)13-15-30(23)19-32-18-24(30)29(36)34-16-14-22(20-7-3-1-4-8-20)17-25(34)21-9-5-2-6-10-21/h1,3-4,7-8,11-12,21-22,24-25,32H,2,5-6,9-10,13-19H2/p+2/t22-,24+,25+,30+/m1/s1
• InChIKey: BXDUBMOGEFSDCL-SKVPMLHLSA-P
• XLogP: 3.92
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.11
LogP ≤ 5	3.92
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 (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one?

The IUPAC name of (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one (CID 58549105) is (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one.

What is the SMILES notation for (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one?

The canonical SMILES for (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one is O=C1CC[C@]2(C[NH2+]C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2ccc(Cl)[nH+]c21.

What is the InChIKey of (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one?

The InChIKey is BXDUBMOGEFSDCL-SKVPMLHLSA-P. The full InChI is InChI=1S/C30H36ClN3O2/c31-27-12-11-23-28(33-27)26(35)13-15-30(23)19-32-18-24(30)29(36)34-16-14-22(20-7-3-1-4-8-20)17-25(34)21-9-5-2-6-10-21/h1,3-4,7-8,11-12,21-22,24-25,32H,2,5-6,9-10,13-19H2/p+2/t22-,24+,25+,30+/m1/s1.

What are the key properties of (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one?

(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one has a molecular weight of 508.11 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one is sourced from PubChem (CID 58549105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).