methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate

C17H21N3O4 — CID 167310987

IUPACmethyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C1CCN(C)C1
InChIInChI=1S/C17H21N3O4/c1-10(21)12-7-14-15(8-13(12)16(22)24-4)20(17(23)19(14)3)11-5-6-18(2)9-11/h7-8,11H,5-6,9H2,1-4H3
InChIKeyXNYITVONPVUGPS-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.21
Rot. Bonds3

About methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate

methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate (PubChem CID 167310987) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate
PubChem CID167310987
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C1CCN(C)C1
InChIInChI=1S/C17H21N3O4/c1-10(21)12-7-14-15(8-13(12)16(22)24-4)20(17(23)19(14)3)11-5-6-18(2)9-11/h7-8,11H,5-6,9H2,1-4H3
InChIKeyXNYITVONPVUGPS-UHFFFAOYSA-N
XLogP1.21
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate (CID 167310987) is methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C1CCN(C)C1.
What is the InChIKey of methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate?
The InChIKey is XNYITVONPVUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(21)12-7-14-15(8-13(12)16(22)24-4)20(17(23)19(14)3)11-5-6-18(2)9-11/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate?
methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 167310987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).