4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one

C27H32N4O4 — CID 17003905

IUPAC4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c(N2CC(c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)c1
InChIInChI=1S/C27H32N4O4/c1-34-20-11-12-24(35-2)23(16-20)30-17-19(15-25(30)32)27-28-21-9-5-6-10-22(21)31(27)18-26(33)29-13-7-3-4-8-14-29/h5-6,9-12,16,19H,3-4,7-8,13-15,17-18H2,1-2H3
InChIKeyGSDMKRLJRLVGEW-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.98
Rot. Bonds6

About 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one

4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 17003905) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID17003905
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c(N2CC(c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)c1
InChIInChI=1S/C27H32N4O4/c1-34-20-11-12-24(35-2)23(16-20)30-17-19(15-25(30)32)27-28-21-9-5-6-10-22(21)31(27)18-26(33)29-13-7-3-4-8-14-29/h5-6,9-12,16,19H,3-4,7-8,13-15,17-18H2,1-2H3
InChIKeyGSDMKRLJRLVGEW-UHFFFAOYSA-N
XLogP3.98
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003907
1-(2,5-dimethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003802
(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080640
(4S)-1-(2-methylphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 42387107
1-(2-ethoxyphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003786
1-(2,5-dimethoxyphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003806
1-(2-fluorophenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003499
1-(2,5-dimethoxyphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754285
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-bromophenyl)pyrrolidin-2-one
CID 17003393
4-(1-decylbenzimidazol-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 17003811
1-(2-bromophenyl)-4-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003394
1-(2,5-dimethoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754280

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one (CID 17003905) is 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)c1.
What is the InChIKey of 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is GSDMKRLJRLVGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-34-20-11-12-24(35-2)23(16-20)30-17-19(15-25(30)32)27-28-21-9-5-6-10-22(21)31(27)18-26(33)29-13-7-3-4-8-14-29/h5-6,9-12,16,19H,3-4,7-8,13-15,17-18H2,1-2H3.
What are the key properties of 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one?
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).