2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H39N5O3 — CID 74389288

IUPAC2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3
InChIKeyVASWVQWSLIZWHF-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.37
Rot. Bonds10

About 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 74389288) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID74389288
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3
InChIKeyVASWVQWSLIZWHF-UHFFFAOYSA-N
XLogP5.37
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 397855
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776344
[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 45261470
N,N-diisopentyl-2-(4-methoxyphenyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 11398483
2-[(4-methoxyphenyl)methyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 44432965
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910493
2-[4-[[6-[(3,4-Dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380415
1-cyclohexyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-pyridyl)benzimidazole-5-carboxamide
CID 490947
1,3-Benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
CID 660175
(3,4-Dimethoxy-phenyl)-[4-(5-fluoro-2-methyl-benzoimidazol-1-yl)-piperidin-1-yl]-methanone
CID 644855
3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2540095
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 3650843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 74389288) is 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is VASWVQWSLIZWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3.
What are the key properties of 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 553.71 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 74389288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).