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

C30H41ClN2O3 — CID 160854106

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

[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride (PubChem CID 160854106) has the molecular formula C30H41ClN2O3 and a molecular weight of 513.12 g/mol. Its IUPAC name is [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-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,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
• PubChem CID: 160854106
• Molecular Formula: C30H41ClN2O3
• Molecular Weight: 513.12 g/mol
• Exact Mass: 512.28
• IUPAC Name: [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-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@]12COCc1c(OC)cccc12.[Cl-]
• InChI: InChI=1S/C30H40N2O3.ClH/c1-4-21(5-2)27-16-23(22-10-7-6-8-11-22)14-15-32(27)29(33)26-17-31-19-30(26)20-35-18-24-25(30)12-9-13-28(24)34-3;/h6-13,21,23,26-27,31H,4-5,14-20H2,1-3H3;1H/t23-,26+,27+,30-;/m1./s1
• InChIKey: ZYPITWLGCJYINZ-WTTLYSGFSA-N
• XLogP: 0.87
• TPSA: 55.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.12
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-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,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride (CID 160854106) is [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-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,4S)-8-methoxyspiro[1,3-dihydroisochromene-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,4S)-8-methoxyspiro[1,3-dihydroisochromene-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@]12COCc1c(OC)cccc12.[Cl-].

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

The InChIKey is ZYPITWLGCJYINZ-WTTLYSGFSA-N. The full InChI is InChI=1S/C30H40N2O3.ClH/c1-4-21(5-2)27-16-23(22-10-7-6-8-11-22)14-15-32(27)29(33)26-17-31-19-30(26)20-35-18-24-25(30)12-9-13-28(24)34-3;/h6-13,21,23,26-27,31H,4-5,14-20H2,1-3H3;1H/t23-,26+,27+,30-;/m1./s1.

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

[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride has a molecular weight of 513.12 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride is sourced from PubChem (CID 160854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).