[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C23H26N4O — CID 46230602

IUPAC[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1
InChIKeyNUVVLNOBNYNPKB-FQEVSTJZSA-N
MW374.49 g/mol
LogP3.39
Rot. Bonds4

About [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 46230602) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID46230602
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1
InChIKeyNUVVLNOBNYNPKB-FQEVSTJZSA-N
XLogP3.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
Takinib
CID 37750349
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
N-(1-methylbenzimidazol-2-yl)benzamide
CID 780674
N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
4-(1H-1,3-benzodiazol-1-yl)benzaldehyde
CID 737733
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]benzamide
CID 10223774
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(methylsulfanyl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10273985
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 46230602) is [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1.
What is the InChIKey of [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is NUVVLNOBNYNPKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1.
What are the key properties of [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-ylmethyl)phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 46230602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).