N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide

C36H42ClN3O7 — CID 71655629

IUPACN-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(COc2ccc(C(=O)N3CC[C@H](NC(C)=O)C3)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1
InChIInChI=1S/C36H42ClN3O7/c1-24(41)38-28-11-14-40(20-28)35(43)32-9-8-31(45-22-25-3-6-30(44-2)7-4-25)18-34(32)46-23-29(42)21-39-15-12-36(13-16-39)19-26-17-27(37)5-10-33(26)47-36/h3-10,17-18,28-29,42H,11-16,19-23H2,1-2H3,(H,38,41)/t28-,29-/m0/s1
InChIKeyBBZUWLOUWJSLHO-VMPREFPWSA-N
MW664.20 g/mol
LogP4.49
Rot. Bonds11

About N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide (PubChem CID 71655629) has the molecular formula C36H42ClN3O7 and a molecular weight of 664.20 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide
PubChem CID71655629
Molecular FormulaC36H42ClN3O7
Molecular Weight664.20 g/mol
Exact Mass663.27
IUPAC NameN-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(COc2ccc(C(=O)N3CC[C@H](NC(C)=O)C3)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1
InChIInChI=1S/C36H42ClN3O7/c1-24(41)38-28-11-14-40(20-28)35(43)32-9-8-31(45-22-25-3-6-30(44-2)7-4-25)18-34(32)46-23-29(42)21-39-15-12-36(13-16-39)19-26-17-27(37)5-10-33(26)47-36/h3-10,17-18,28-29,42H,11-16,19-23H2,1-2H3,(H,38,41)/t28-,29-/m0/s1
InChIKeyBBZUWLOUWJSLHO-VMPREFPWSA-N
XLogP4.49
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.20
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide (CID 71655629) is N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide is COc1ccc(COc2ccc(C(=O)N3CC[C@H](NC(C)=O)C3)c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2)cc1.
What is the InChIKey of N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is BBZUWLOUWJSLHO-VMPREFPWSA-N. The full InChI is InChI=1S/C36H42ClN3O7/c1-24(41)38-28-11-14-40(20-28)35(43)32-9-8-31(45-22-25-3-6-30(44-2)7-4-25)18-34(32)46-23-29(42)21-39-15-12-36(13-16-39)19-26-17-27(37)5-10-33(26)47-36/h3-10,17-18,28-29,42H,11-16,19-23H2,1-2H3,(H,38,41)/t28-,29-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 664.20 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 71655629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).