2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C24H18N4O3 — CID 23033521

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCN2C(=O)c3ccccc3C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C24H18N4O3/c1-14-15(9-6-12-27-22(29)16-7-2-3-8-17(16)23(27)30)24(31)28-20-11-5-4-10-19(20)26-21(28)18(14)13-25/h2-5,7-8,10-11,26H,6,9,12H2,1H3
InChIKeyWWHPXAADMXOKOC-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds4

About 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 23033521) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID23033521
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCN2C(=O)c3ccccc3C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C24H18N4O3/c1-14-15(9-6-12-27-22(29)16-7-2-3-8-17(16)23(27)30)24(31)28-20-11-5-4-10-19(20)26-21(28)18(14)13-25/h2-5,7-8,10-11,26H,6,9,12H2,1H3
InChIKeyWWHPXAADMXOKOC-UHFFFAOYSA-N
XLogP3.19
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 23033521) is 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCCN2C(=O)c3ccccc3C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WWHPXAADMXOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-14-15(9-6-12-27-22(29)16-7-2-3-8-17(16)23(27)30)24(31)28-20-11-5-4-10-19(20)26-21(28)18(14)13-25/h2-5,7-8,10-11,26H,6,9,12H2,1H3.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 410.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 23033521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).