2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate

C25H19N5O5 — CID 135572000

About 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate

2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate (PubChem CID 135572000) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate
• PubChem CID: 135572000
• Molecular Formula: C25H19N5O5
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate
• SMILES: CC(=O)OCCn1c(O)c(/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H19N5O5/c1-13-17(25(34)30-21-7-5-4-6-20(21)28-22(30)18(13)11-26)10-16-14(2)19(12-27)24(33)29(23(16)32)8-9-35-15(3)31/h4-7,10,32H,8-9H2,1-3H3/b17-10+
• InChIKey: JRVUONGOWRADNH-LICLKQGHSA-N
• XLogP: 1.19
• TPSA: 150.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate?

The IUPAC name of 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate (CID 135572000) is 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate.

What is the SMILES notation for 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate?

The canonical SMILES for 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate is CC(=O)OCCn1c(O)c(/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate?

The InChIKey is JRVUONGOWRADNH-LICLKQGHSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-13-17(25(34)30-21-7-5-4-6-20(21)28-22(30)18(13)11-26)10-16-14(2)19(12-27)24(33)29(23(16)32)8-9-35-15(3)31/h4-7,10,32H,8-9H2,1-3H3/b17-10+.

What are the key properties of 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate?

2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate has a molecular weight of 469.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 135572000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).