1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

C27H17N3O2 — CID 7996410

IUPAC1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(/C=C/c2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C27H17N3O2/c28-16-22-21(19-6-2-1-3-7-19)15-20(30-24-9-5-4-8-23(24)29-27(22)30)12-10-18-11-13-25-26(14-18)32-17-31-25/h1-15H,17H2/b12-10+
InChIKeyRCXZMXXPTRUHDI-ZRDIBKRKSA-N
MW415.45 g/mol
LogP5.93
Rot. Bonds3

About 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7996410) has the molecular formula C27H17N3O2 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7996410
Molecular FormulaC27H17N3O2
Molecular Weight415.45 g/mol
Exact Mass415.13
IUPAC Name1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(/C=C/c2ccc3c(c2)OCO3)n2c1nc1ccccc12
InChIInChI=1S/C27H17N3O2/c28-16-22-21(19-6-2-1-3-7-19)15-20(30-24-9-5-4-8-23(24)29-27(22)30)12-10-18-11-13-25-26(14-18)32-17-31-25/h1-15H,17H2/b12-10+
InChIKeyRCXZMXXPTRUHDI-ZRDIBKRKSA-N
XLogP5.93
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7996410) is 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2ccccc2)cc(/C=C/c2ccc3c(c2)OCO3)n2c1nc1ccccc12.
What is the InChIKey of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RCXZMXXPTRUHDI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H17N3O2/c28-16-22-21(19-6-2-1-3-7-19)15-20(30-24-9-5-4-8-23(24)29-27(22)30)12-10-18-11-13-25-26(14-18)32-17-31-25/h1-15H,17H2/b12-10+.
What are the key properties of 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 415.45 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7996410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).