2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide

C34H39ClN2O6 — CID 68960934

About 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide (PubChem CID 68960934) has the molecular formula C34H39ClN2O6 and a molecular weight of 607.15 g/mol. Its IUPAC name is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide
• PubChem CID: 68960934
• Molecular Formula: C34H39ClN2O6
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.25
• IUPAC Name: 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide
• SMILES: COc1ccc(COc2ccc(C(=O)NC3CC3)c(OC[C@@](C)(O)CN3CCC4(CC3)OCc3cc(Cl)ccc34)c2)cc1
• InChI: InChI=1S/C34H39ClN2O6/c1-33(39,21-37-15-13-34(14-16-37)30-12-5-25(35)17-24(30)20-43-34)22-42-31-18-28(10-11-29(31)32(38)36-26-6-7-26)41-19-23-3-8-27(40-2)9-4-23/h3-5,8-12,17-18,26,39H,6-7,13-16,19-22H2,1-2H3,(H,36,38)/t33-/m0/s1
• InChIKey: ZTWPOFYLBCGSIY-XIFFEERXSA-N
• XLogP: 5.47
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide?

The IUPAC name of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide (CID 68960934) is 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide.

What is the SMILES notation for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide?

The canonical SMILES for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide is COc1ccc(COc2ccc(C(=O)NC3CC3)c(OC[C@@](C)(O)CN3CCC4(CC3)OCc3cc(Cl)ccc34)c2)cc1.

What is the InChIKey of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide?

The InChIKey is ZTWPOFYLBCGSIY-XIFFEERXSA-N. The full InChI is InChI=1S/C34H39ClN2O6/c1-33(39,21-37-15-13-34(14-16-37)30-12-5-25(35)17-24(30)20-43-34)22-42-31-18-28(10-11-29(31)32(38)36-26-6-7-26)41-19-23-3-8-27(40-2)9-4-23/h3-5,8-12,17-18,26,39H,6-7,13-16,19-22H2,1-2H3,(H,36,38)/t33-/m0/s1.

What are the key properties of 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide?

2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide has a molecular weight of 607.15 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]-N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]benzamide is sourced from PubChem (CID 68960934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).