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

C31H40N3O3+ — CID 123965764

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

(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one (PubChem CID 123965764) has the molecular formula C31H40N3O3+ and a molecular weight of 502.68 g/mol. Its IUPAC name is (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one.

Molecular Properties

• Compound Name: (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one
• PubChem CID: 123965764
• Molecular Formula: C31H40N3O3+
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.31
• IUPAC Name: (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one
• SMILES: COc1ccc2c([nH+]1)C(=O)CC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H39N3O3/c1-37-28-13-12-24-29(33-28)27(35)14-16-31(24)20-32-19-25(31)30(36)34-17-15-23(21-8-4-2-5-9-21)18-26(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25-26,32H,3,6-7,10-11,14-20H2,1H3/p+1/t23-,25?,26+,31+/m1/s1
• InChIKey: PACFZFVJWLMAIW-IPWQUSOQSA-O
• XLogP: 4.30
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one?

The IUPAC name of (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one (CID 123965764) is (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one.

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

The canonical SMILES for (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one is COc1ccc2c([nH+]1)C(=O)CC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

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

The InChIKey is PACFZFVJWLMAIW-IPWQUSOQSA-O. The full InChI is InChI=1S/C31H39N3O3/c1-37-28-13-12-24-29(33-28)27(35)14-16-31(24)20-32-19-25(31)30(36)34-17-15-23(21-8-4-2-5-9-21)18-26(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25-26,32H,3,6-7,10-11,14-20H2,1H3/p+1/t23-,25?,26+,31+/m1/s1.

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

(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one has a molecular weight of 502.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one is sourced from PubChem (CID 123965764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).