2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile

C29H22N6O — CID 45254588

IUPAC2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C29H22N6O/c1-29(2,17-30)20-8-10-21(11-9-20)35-27-25(34(3)28(35)36)16-32-24-13-12-23(33-26(24)27)19-14-18-6-4-5-7-22(18)31-15-19/h4-16H,1-3H3
InChIKeyFBUIWLISQSIKSE-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.29
Rot. Bonds3

About 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile

2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile (PubChem CID 45254588) has the molecular formula C29H22N6O and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
PubChem CID45254588
Molecular FormulaC29H22N6O
Molecular Weight470.54 g/mol
Exact Mass470.19
IUPAC Name2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C29H22N6O/c1-29(2,17-30)20-8-10-21(11-9-20)35-27-25(34(3)28(35)36)16-32-24-13-12-23(33-26(24)27)19-14-18-6-4-5-7-22(18)31-15-19/h4-16H,1-3H3
InChIKeyFBUIWLISQSIKSE-UHFFFAOYSA-N
XLogP5.29
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile (CID 45254588) is 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile is Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21.
What is the InChIKey of 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile?
The InChIKey is FBUIWLISQSIKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O/c1-29(2,17-30)20-8-10-21(11-9-20)35-27-25(34(3)28(35)36)16-32-24-13-12-23(33-26(24)27)19-14-18-6-4-5-7-22(18)31-15-19/h4-16H,1-3H3.
What are the key properties of 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile?
2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile has a molecular weight of 470.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 45254588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).