[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C35H40Cl2N2O7 — CID 68962883

About [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 68962883) has the molecular formula C35H40Cl2N2O7 and a molecular weight of 671.62 g/mol. Its IUPAC name is [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 68962883
• Molecular Formula: C35H40Cl2N2O7
• Molecular Weight: 671.62 g/mol
• Exact Mass: 670.22
• IUPAC Name: [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: COc1ccc(COc2cc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N3CC[C@@H](CO)C3)cc2Cl)cc1
• InChI: InChI=1S/C35H40Cl2N2O7/c1-43-28-5-2-23(3-6-28)21-44-33-16-32(29(15-30(33)37)34(42)39-11-8-24(18-39)20-40)45-22-27(41)19-38-12-9-35(10-13-38)17-25-14-26(36)4-7-31(25)46-35/h2-7,14-16,24,27,40-41H,8-13,17-22H2,1H3/t24-,27+/m1/s1
• InChIKey: VGJCKHGHTJRRMG-SQHAQQRYSA-N
• XLogP: 5.24
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 68962883) is [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccc(COc2cc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N3CC[C@@H](CO)C3)cc2Cl)cc1.

What is the InChIKey of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is VGJCKHGHTJRRMG-SQHAQQRYSA-N. The full InChI is InChI=1S/C35H40Cl2N2O7/c1-43-28-5-2-23(3-6-28)21-44-33-16-32(29(15-30(33)37)34(42)39-11-8-24(18-39)20-40)45-22-27(41)19-38-12-9-35(10-13-38)17-25-14-26(36)4-7-31(25)46-35/h2-7,14-16,24,27,40-41H,8-13,17-22H2,1H3/t24-,27+/m1/s1.

What are the key properties of [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?

[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 671.62 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68962883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).