ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate

C18H17N3O3 — CID 660249

IUPACethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate
SMILESCCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C18H17N3O3/c1-3-24-16(22)9-8-12-11(2)13(10-19)17-20-14-6-4-5-7-15(14)21(17)18(12)23/h4-7,20H,3,8-9H2,1-2H3
InChIKeyXRZAEZMGAQKFBB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.46
Rot. Bonds4

About ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate

ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate (PubChem CID 660249) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate
PubChem CID660249
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nameethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate
SMILESCCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C18H17N3O3/c1-3-24-16(22)9-8-12-11(2)13(10-19)17-20-14-6-4-5-7-15(14)21(17)18(12)23/h4-7,20H,3,8-9H2,1-2H3
InChIKeyXRZAEZMGAQKFBB-UHFFFAOYSA-N
XLogP2.46
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate (CID 660249) is ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate is CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate?
The InChIKey is XRZAEZMGAQKFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-24-16(22)9-8-12-11(2)13(10-19)17-20-14-6-4-5-7-15(14)21(17)18(12)23/h4-7,20H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate?
ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoate is sourced from PubChem (CID 660249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).