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

C32H44N3O3+ — CID 123823219

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 123823219) has the molecular formula C32H44N3O3+ and a molecular weight of 518.72 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 123823219
• Molecular Formula: C32H44N3O3+
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.34
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
• SMILES: COc1ccc2c([nH+]1)C(OC)CC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C32H43N3O3/c1-37-28-15-17-32(25-13-14-29(38-2)34-30(25)28)21-33-20-26(32)31(36)35-18-16-24(22-9-5-3-6-10-22)19-27(35)23-11-7-4-8-12-23/h3,5-6,9-10,13-14,23-24,26-28,33H,4,7-8,11-12,15-21H2,1-2H3/p+1/t24-,26?,27+,28?,32+/m1/s1
• InChIKey: XJVHWKVSMTWTPS-WLMPJADTSA-O
• XLogP: 4.80
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone (CID 123823219) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone.

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

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone is COc1ccc2c([nH+]1)C(OC)CC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

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

The InChIKey is XJVHWKVSMTWTPS-WLMPJADTSA-O. The full InChI is InChI=1S/C32H43N3O3/c1-37-28-15-17-32(25-13-14-29(38-2)34-30(25)28)21-33-20-26(32)31(36)35-18-16-24(22-9-5-3-6-10-22)19-27(35)23-11-7-4-8-12-23/h3,5-6,9-10,13-14,23-24,26-28,33H,4,7-8,11-12,15-21H2,1-2H3/p+1/t24-,26?,27+,28?,32+/m1/s1.

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 518.72 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 123823219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).