2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H26ClN3O — CID 4245186

IUPAC2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H26ClN3O/c1-4-16-5-7-17(8-6-16)23-20(15-28)25(29)30(19-11-9-18(27)10-12-19)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,29H2,1-3H3
InChIKeyFXJBQYLWRIMUEM-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.84
Rot. Bonds3

About 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4245186) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4245186
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H26ClN3O/c1-4-16-5-7-17(8-6-16)23-20(15-28)25(29)30(19-11-9-18(27)10-12-19)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,29H2,1-3H3
InChIKeyFXJBQYLWRIMUEM-UHFFFAOYSA-N
XLogP5.84
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4245186) is 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is FXJBQYLWRIMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-4-16-5-7-17(8-6-16)23-20(15-28)25(29)30(19-11-9-18(27)10-12-19)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,29H2,1-3H3.
What are the key properties of 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 431.97 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4245186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).