(2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C36H43ClN3O7+ — CID 90974160

About (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 90974160) has the molecular formula C36H43ClN3O7+ and a molecular weight of 665.21 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• PubChem CID: 90974160
• Molecular Formula: C36H43ClN3O7+
• Molecular Weight: 665.21 g/mol
• Exact Mass: 664.28
• IUPAC Name: (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• SMILES: COc1ccc(COc2ccc(C(=O)[N+]3(C(N)=O)CCC[C@H]3C)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1
• InChI: InChI=1S/C36H42ClN3O7/c1-24-4-3-17-40(24,35(38)43)34(42)31-11-10-30(45-22-25-5-8-29(44-2)9-6-25)19-33(31)46-23-28(41)21-39-15-13-36(14-16-39)20-26-18-27(37)7-12-32(26)47-36/h5-12,18-19,24,28,41H,3-4,13-17,20-23H2,1-2H3,(H-,38,43)/p+1/t24-,28+,40?/m1/s1
• InChIKey: KBPYMWAMUPQPSB-GITUNPJASA-O
• XLogP: 5.36
• TPSA: 120.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 90974160) is (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is COc1ccc(COc2ccc(C(=O)[N+]3(C(N)=O)CCC[C@H]3C)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1.

What is the InChIKey of (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The InChIKey is KBPYMWAMUPQPSB-GITUNPJASA-O. The full InChI is InChI=1S/C36H42ClN3O7/c1-24-4-3-17-40(24,35(38)43)34(42)31-11-10-30(45-22-25-5-8-29(44-2)9-6-25)19-33(31)46-23-28(41)21-39-15-13-36(14-16-39)20-26-18-27(37)7-12-32(26)47-36/h5-12,18-19,24,28,41H,3-4,13-17,20-23H2,1-2H3,(H-,38,43)/p+1/t24-,28+,40?/m1/s1.

What are the key properties of (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

(2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 665.21 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90974160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).