[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone

C34H39ClN2O7 — CID 68960885

About [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone (PubChem CID 68960885) has the molecular formula C34H39ClN2O7 and a molecular weight of 623.15 g/mol. Its IUPAC name is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 68960885
• Molecular Formula: C34H39ClN2O7
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.24
• IUPAC Name: [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1ccc(COc2ccc(C(=O)N3CCOCC3)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1
• InChI: InChI=1S/C34H39ClN2O7/c1-40-28-5-2-24(3-6-28)22-42-29-7-8-30(33(39)37-14-16-41-17-15-37)32(19-29)43-23-27(38)21-36-12-10-34(11-13-36)20-25-18-26(35)4-9-31(25)44-34/h2-9,18-19,27,38H,10-17,20-23H2,1H3/t27-/m0/s1
• InChIKey: MGZSDOSEYPKHPL-MHZLTWQESA-N
• XLogP: 4.61
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone (CID 68960885) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone is COc1ccc(COc2ccc(C(=O)N3CCOCC3)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1.

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

The InChIKey is MGZSDOSEYPKHPL-MHZLTWQESA-N. The full InChI is InChI=1S/C34H39ClN2O7/c1-40-28-5-2-24(3-6-28)22-42-29-7-8-30(33(39)37-14-16-41-17-15-37)32(19-29)43-23-27(38)21-36-12-10-34(11-13-36)20-25-18-26(35)4-9-31(25)44-34/h2-9,18-19,27,38H,10-17,20-23H2,1H3/t27-/m0/s1.

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

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone has a molecular weight of 623.15 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 68960885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).