(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 27408319

IUPAC(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H31N3O3/c1-20-12-13-25(14-21(20)2)35-19-24(33)18-32-27-11-7-6-10-26(27)30-29(32)23-15-28(34)31(17-23)16-22-8-4-3-5-9-22/h3-14,23-24,33H,15-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyHZIJACZOASOMMV-BJKOFHAPSA-N
MW469.59 g/mol
LogP4.61
Rot. Bonds8

About (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 27408319) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID27408319
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H31N3O3/c1-20-12-13-25(14-21(20)2)35-19-24(33)18-32-27-11-7-6-10-26(27)30-29(32)23-15-28(34)31(17-23)16-22-8-4-3-5-9-22/h3-14,23-24,33H,15-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyHZIJACZOASOMMV-BJKOFHAPSA-N
XLogP4.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-benzyl-4-[1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902265
1-benzyl-4-[1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841724
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408136
4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 96571491
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 71296329
(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408199
(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902278

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 27408319) is (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1C.
What is the InChIKey of (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is HZIJACZOASOMMV-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-12-13-25(14-21(20)2)35-19-24(33)18-32-27-11-7-6-10-26(27)30-29(32)23-15-28(34)31(17-23)16-22-8-4-3-5-9-22/h3-14,23-24,33H,15-19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 27408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).