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

C25H24BrN3O — CID 4602624

IUPAC2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)cc3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H24BrN3O/c1-15-4-10-18(11-5-15)29-20-12-25(2,3)13-21(30)23(20)22(19(14-27)24(29)28)16-6-8-17(26)9-7-16/h4-11,22H,12-13,28H2,1-3H3
InChIKeyRYXYYEAGXZBDGN-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.70
Rot. Bonds2

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

2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4602624) has the molecular formula C25H24BrN3O and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4602624
Molecular FormulaC25H24BrN3O
Molecular Weight462.39 g/mol
Exact Mass461.11
IUPAC Name2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)cc3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H24BrN3O/c1-15-4-10-18(11-5-15)29-20-12-25(2,3)13-21(30)23(20)22(19(14-27)24(29)28)16-6-8-17(26)9-7-16/h4-11,22H,12-13,28H2,1-3H3
InChIKeyRYXYYEAGXZBDGN-UHFFFAOYSA-N
XLogP5.70
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4602624) is 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)cc3)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is RYXYYEAGXZBDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O/c1-15-4-10-18(11-5-15)29-20-12-25(2,3)13-21(30)23(20)22(19(14-27)24(29)28)16-6-8-17(26)9-7-16/h4-11,22H,12-13,28H2,1-3H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 462.39 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).