3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile

C26H22ClN5O2 — CID 70664019

IUPAC3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CCC#N)n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C26H22ClN5O2/c1-15-25(16(2)34-31-15)20-11-21-19(12-23(20)33-3)26-22(13-29-21)30-24(5-4-10-28)32(26)14-17-6-8-18(27)9-7-17/h6-9,11-13H,4-5,14H2,1-3H3
InChIKeyNTWGBPDDRJYDOO-UHFFFAOYSA-N
MW471.95 g/mol
LogP6.02
Rot. Bonds6

About 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile

3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile (PubChem CID 70664019) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile
PubChem CID70664019
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CCC#N)n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C26H22ClN5O2/c1-15-25(16(2)34-31-15)20-11-21-19(12-23(20)33-3)26-22(13-29-21)30-24(5-4-10-28)32(26)14-17-6-8-18(27)9-7-17/h6-9,11-13H,4-5,14H2,1-3H3
InChIKeyNTWGBPDDRJYDOO-UHFFFAOYSA-N
XLogP6.02
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile 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 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile (CID 70664019) is 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CCC#N)n(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile?
The InChIKey is NTWGBPDDRJYDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-15-25(16(2)34-31-15)20-11-21-19(12-23(20)33-3)26-22(13-29-21)30-24(5-4-10-28)32(26)14-17-6-8-18(27)9-7-17/h6-9,11-13H,4-5,14H2,1-3H3.
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile?
3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile has a molecular weight of 471.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile is sourced from PubChem (CID 70664019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).