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

C31H43N3O2+2 — CID 58549218

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549218) has the molecular formula C31H43N3O2+2 and a molecular weight of 489.70 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
• PubChem CID: 58549218
• Molecular Formula: C31H43N3O2+2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.33
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
• SMILES: COc1ccc2c([nH+]1)CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H41N3O2/c1-36-29-15-14-25-27(33-29)13-8-17-31(25)21-32-20-26(31)30(35)34-18-16-24(22-9-4-2-5-10-22)19-28(34)23-11-6-3-7-12-23/h2,4-5,9-10,14-15,23-24,26,28,32H,3,6-8,11-13,16-21H2,1H3/p+2/t24-,26+,28+,31+/m1/s1
• InChIKey: WMHJQYLAMRLMCO-OUSABNGFSA-P
• XLogP: 3.63
• TPSA: 60.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549218) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone.

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

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone is COc1ccc2c([nH+]1)CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

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

The InChIKey is WMHJQYLAMRLMCO-OUSABNGFSA-P. The full InChI is InChI=1S/C31H41N3O2/c1-36-29-15-14-25-27(33-29)13-8-17-31(25)21-32-20-26(31)30(35)34-18-16-24(22-9-4-2-5-10-22)19-28(34)23-11-6-3-7-12-23/h2,4-5,9-10,14-15,23-24,26,28,32H,3,6-8,11-13,16-21H2,1H3/p+2/t24-,26+,28+,31+/m1/s1.

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 489.70 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).