[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride

C31H43ClN2O2 — CID 162244661

About [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride

[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride (PubChem CID 162244661) has the molecular formula C31H43ClN2O2 and a molecular weight of 511.15 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride.

Molecular Properties

• Compound Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
• PubChem CID: 162244661
• Molecular Formula: C31H43ClN2O2
• Molecular Weight: 511.15 g/mol
• Exact Mass: 510.30
• IUPAC Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
• SMILES: CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CCCc1c(OC)cccc12.[Cl-]
• InChI: InChI=1S/C31H42N2O2.ClH/c1-4-22(5-2)28-19-24(23-11-7-6-8-12-23)16-18-33(28)30(34)27-20-32-21-31(27)17-10-13-25-26(31)14-9-15-29(25)35-3;/h6-9,11-12,14-15,22,24,27-28,32H,4-5,10,13,16-21H2,1-3H3;1H/t24-,27+,28+,31+;/m1./s1
• InChIKey: MLILWTMRCSRSOG-TWAJCMMJSA-N
• XLogP: 1.68
• TPSA: 46.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.15
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride?

The IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride (CID 162244661) is [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride.

What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride?

The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CCCc1c(OC)cccc12.[Cl-].

What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride?

The InChIKey is MLILWTMRCSRSOG-TWAJCMMJSA-N. The full InChI is InChI=1S/C31H42N2O2.ClH/c1-4-22(5-2)28-19-24(23-11-7-6-8-12-23)16-18-33(28)30(34)27-20-32-21-31(27)17-10-13-25-26(31)14-9-15-29(25)35-3;/h6-9,11-12,14-15,22,24,27-28,32H,4-5,10,13,16-21H2,1-3H3;1H/t24-,27+,28+,31+;/m1./s1.

What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride?

[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride has a molecular weight of 511.15 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride is sourced from PubChem (CID 162244661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).