3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid

C17H17N3O3 — CID 4737227

IUPAC3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(C)n2c(nc3ccccc32)c1C(N)=O
InChIInChI=1S/C17H17N3O3/c1-9-11(7-8-14(21)22)10(2)20-13-6-4-3-5-12(13)19-17(20)15(9)16(18)23/h3-6H,7-8H2,1-2H3,(H2,18,23)(H,21,22)
InChIKeyLLGUEYOQSHWHHN-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.22
Rot. Bonds4

About 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid

3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid (PubChem CID 4737227) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid
PubChem CID4737227
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(C)n2c(nc3ccccc32)c1C(N)=O
InChIInChI=1S/C17H17N3O3/c1-9-11(7-8-14(21)22)10(2)20-13-6-4-3-5-12(13)19-17(20)15(9)16(18)23/h3-6H,7-8H2,1-2H3,(H2,18,23)(H,21,22)
InChIKeyLLGUEYOQSHWHHN-UHFFFAOYSA-N
XLogP2.22
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid (CID 4737227) is 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid is Cc1c(CCC(=O)O)c(C)n2c(nc3ccccc32)c1C(N)=O.
What is the InChIKey of 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
The InChIKey is LLGUEYOQSHWHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-11(7-8-14(21)22)10(2)20-13-6-4-3-5-12(13)19-17(20)15(9)16(18)23/h3-6H,7-8H2,1-2H3,(H2,18,23)(H,21,22).
What are the key properties of 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid?
3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 4737227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).