2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C28H22N6O2 — CID 50905012

IUPAC2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc5oc(N)nc5c4)ccc3ncc21
InChIInChI=1S/C28H22N6O2/c1-28(2,15-29)18-6-8-19(9-7-18)34-25-20-12-16(17-5-11-24-22(13-17)32-26(30)36-24)4-10-21(20)31-14-23(25)33(3)27(34)35/h4-14H,1-3H3,(H2,30,32)
InChIKeyHNFHHKPKXPNFKY-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.07
Rot. Bonds3

About 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 50905012) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID50905012
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc5oc(N)nc5c4)ccc3ncc21
InChIInChI=1S/C28H22N6O2/c1-28(2,15-29)18-6-8-19(9-7-18)34-25-20-12-16(17-5-11-24-22(13-17)32-26(30)36-24)4-10-21(20)31-14-23(25)33(3)27(34)35/h4-14H,1-3H3,(H2,30,32)
InChIKeyHNFHHKPKXPNFKY-UHFFFAOYSA-N
XLogP5.07
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 50905012) is 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc5oc(N)nc5c4)ccc3ncc21.
What is the InChIKey of 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is HNFHHKPKXPNFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-28(2,15-29)18-6-8-19(9-7-18)34-25-20-12-16(17-5-11-24-22(13-17)32-26(30)36-24)4-10-21(20)31-14-23(25)33(3)27(34)35/h4-14H,1-3H3,(H2,30,32).
What are the key properties of 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 474.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(2-amino-1,3-benzoxazol-5-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 50905012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).