2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C27H23N5 — CID 175554808

IUPAC2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCc1nc2cnc3ccc(-c4ccc(N)cc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C27H23N5/c1-17-31-25-15-30-24-13-6-19(18-4-9-21(29)10-5-18)14-23(24)26(25)32(17)22-11-7-20(8-12-22)27(2,3)16-28/h4-15H,29H2,1-3H3
InChIKeyJIHKNYZELVNQRY-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.93
Rot. Bonds3

About 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 175554808) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID175554808
Molecular FormulaC27H23N5
Molecular Weight417.52 g/mol
Exact Mass417.20
IUPAC Name2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCc1nc2cnc3ccc(-c4ccc(N)cc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C27H23N5/c1-17-31-25-15-30-24-13-6-19(18-4-9-21(29)10-5-18)14-23(24)26(25)32(17)22-11-7-20(8-12-22)27(2,3)16-28/h4-15H,29H2,1-3H3
InChIKeyJIHKNYZELVNQRY-UHFFFAOYSA-N
XLogP5.93
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554781
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 24882589
2-[4-(8-bromo-2-hydrazinylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 135221688
2-methyl-2-[5-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)imidazo[4,5-c]quinolin-1-yl]-2-pyridinyl]propanenitrile
CID 167312187
2-methyl-2-[4-(4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886703
2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886720
2-methyl-2-[4-[3-methyl-8-(1H-pyrazol-4-yl)pyrazolo[4,3-c]quinolin-1-yl]phenyl]propanenitrile
CID 71730868
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809
2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 144955468
1-(4-methoxyphenyl)-2-methyl-8-(3,4,5-trifluorophenyl)imidazo[4,5-c]quinoline
CID 175554766
2-[4-[8-[5-(cyanomethoxy)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 71553506
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
CID 159997464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 175554808) is 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is Cc1nc2cnc3ccc(-c4ccc(N)cc4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is JIHKNYZELVNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5/c1-17-31-25-15-30-24-13-6-19(18-4-9-21(29)10-5-18)14-23(24)26(25)32(17)22-11-7-20(8-12-22)27(2,3)16-28/h4-15H,29H2,1-3H3.
What are the key properties of 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 417.52 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 175554808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).