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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Related Compounds

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4-ethyl-2-methylquinoline-3-carboxamide
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2-(2,3-dimethylimidazo[1,2-a]benzimidazol-1-yl)acetic acid
CID 84630754
11-chloro-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carboxamide
CID 89417880
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
CID 121336455
3-[4-([1,3]thiazolo[3,2-a]benzimidazol-1-yl)phenyl]propanoic acid
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2-(3-ethyl-2-methyl-4-oxopyrimido[1,2-a]benzimidazol-1-yl)acetic acid
CID 17035842
16-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71275222
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
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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).