2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C21H17N3O2 — CID 54695701

IUPAC2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc2[nH]c3c(C#N)c(O)c(Cc4ccccc4)c(=O)n3c2cc1C
InChIInChI=1S/C21H17N3O2/c1-12-8-17-18(9-13(12)2)24-20(23-17)16(11-22)19(25)15(21(24)26)10-14-6-4-3-5-7-14/h3-9,23,25H,10H2,1-2H3
InChIKeyXMFRXWOPFNYSQL-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.57
Rot. Bonds2

About 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 54695701) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID54695701
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc2[nH]c3c(C#N)c(O)c(Cc4ccccc4)c(=O)n3c2cc1C
InChIInChI=1S/C21H17N3O2/c1-12-8-17-18(9-13(12)2)24-20(23-17)16(11-22)19(25)15(21(24)26)10-14-6-4-3-5-7-14/h3-9,23,25H,10H2,1-2H3
InChIKeyXMFRXWOPFNYSQL-UHFFFAOYSA-N
XLogP3.57
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 54695701) is 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc2[nH]c3c(C#N)c(O)c(Cc4ccccc4)c(=O)n3c2cc1C.
What is the InChIKey of 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XMFRXWOPFNYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-12-8-17-18(9-13(12)2)24-20(23-17)16(11-22)19(25)15(21(24)26)10-14-6-4-3-5-7-14/h3-9,23,25H,10H2,1-2H3.
What are the key properties of 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 54695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).