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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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).