[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium

C33H47N3O+2 — CID 58549076

About [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium

[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium (PubChem CID 58549076) has the molecular formula C33H47N3O+2 and a molecular weight of 501.76 g/mol. Its IUPAC name is [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium.

Molecular Properties

• Compound Name: [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
• PubChem CID: 58549076
• Molecular Formula: C33H47N3O+2
• Molecular Weight: 501.76 g/mol
• Exact Mass: 501.37
• IUPAC Name: [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
• SMILES: C[NH2+]Cc1cccc2c1CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C33H45N3O/c1-34-21-27-14-8-16-29-28(27)15-9-18-33(29)23-35-22-30(33)32(37)36-19-17-26(24-10-4-2-5-11-24)20-31(36)25-12-6-3-7-13-25/h2,4-5,8,10-11,14,16,25-26,30-31,34-35H,3,6-7,9,12-13,15,17-23H2,1H3/p+2/t26-,30+,31+,33+/m1/s1
• InChIKey: YRLFHMVVSSVTSM-JGNJWOLJSA-P
• XLogP: 3.50
• TPSA: 53.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.76
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium?

The IUPAC name of [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium (CID 58549076) is [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium.

What is the SMILES notation for [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium?

The canonical SMILES for [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium is C[NH2+]Cc1cccc2c1CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

What is the InChIKey of [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium?

The InChIKey is YRLFHMVVSSVTSM-JGNJWOLJSA-P. The full InChI is InChI=1S/C33H45N3O/c1-34-21-27-14-8-16-29-28(27)15-9-18-33(29)23-35-22-30(33)32(37)36-19-17-26(24-10-4-2-5-11-24)20-31(36)25-12-6-3-7-13-25/h2,4-5,8,10-11,14,16,25-26,30-31,34-35H,3,6-7,9,12-13,15,17-23H2,1H3/p+2/t26-,30+,31+,33+/m1/s1.

What are the key properties of [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium?

[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium has a molecular weight of 501.76 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium is sourced from PubChem (CID 58549076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).