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

C36H43Cl2N3O6 — CID 68961036

IUPAC[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(COc2cc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N3CC[C@@H](N(C)C)C3)cc2Cl)cc1
InChIInChI=1S/C36H43Cl2N3O6/c1-39(2)27-10-13-41(20-27)35(43)30-17-31(38)34(45-22-24-4-7-29(44-3)8-5-24)18-33(30)46-23-28(42)21-40-14-11-36(12-15-40)19-25-16-26(37)6-9-32(25)47-36/h4-9,16-18,27-28,42H,10-15,19-23H2,1-3H3/t27-,28+/m1/s1
InChIKeyZVIKXEPBOOUVFT-IZLXSDGUSA-N
MW684.66 g/mol
LogP5.57
Rot. Bonds11

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-(dimethylamino)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-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 68961036) has the molecular formula C36H43Cl2N3O6 and a molecular weight of 684.66 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-(dimethylamino)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-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID68961036
Molecular FormulaC36H43Cl2N3O6
Molecular Weight684.66 g/mol
Exact Mass683.25
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-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(COc2cc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N3CC[C@@H](N(C)C)C3)cc2Cl)cc1
InChIInChI=1S/C36H43Cl2N3O6/c1-39(2)27-10-13-41(20-27)35(43)30-17-31(38)34(45-22-24-4-7-29(44-3)8-5-24)18-33(30)46-23-28(42)21-40-14-11-36(12-15-40)19-25-16-26(37)6-9-32(25)47-36/h4-9,16-18,27-28,42H,10-15,19-23H2,1-3H3/t27-,28+/m1/s1
InChIKeyZVIKXEPBOOUVFT-IZLXSDGUSA-N
XLogP5.57
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(dimethylamino)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-(dimethylamino)pyrrolidin-1-yl]methanone (CID 68961036) 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)pyrrolidin-1-yl]methanone is COc1ccc(COc2cc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N3CC[C@@H](N(C)C)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-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ZVIKXEPBOOUVFT-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H43Cl2N3O6/c1-39(2)27-10-13-41(20-27)35(43)30-17-31(38)34(45-22-24-4-7-29(44-3)8-5-24)18-33(30)46-23-28(42)21-40-14-11-36(12-15-40)19-25-16-26(37)6-9-32(25)47-36/h4-9,16-18,27-28,42H,10-15,19-23H2,1-3H3/t27-,28+/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-(dimethylamino)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-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 684.66 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 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-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).