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

C27H30N4O — CID 23906995

IUPAC2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3ccc(N(C)C)cc3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H30N4O/c1-17-7-6-8-20(13-17)31-22-14-27(2,3)15-23(32)25(22)24(21(16-28)26(31)29)18-9-11-19(12-10-18)30(4)5/h6-13,24H,14-15,29H2,1-5H3
InChIKeyRMWHZRDQQKNDEK-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.00
Rot. Bonds3

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

2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23906995) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID23906995
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3ccc(N(C)C)cc3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H30N4O/c1-17-7-6-8-20(13-17)31-22-14-27(2,3)15-23(32)25(22)24(21(16-28)26(31)29)18-9-11-19(12-10-18)30(4)5/h6-13,24H,14-15,29H2,1-5H3
InChIKeyRMWHZRDQQKNDEK-UHFFFAOYSA-N
XLogP5.00
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4614260
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035376
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3701682
(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 51387453
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041239
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23906995) is 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cccc(N2C(N)=C(C#N)C(c3ccc(N(C)C)cc3)C3=C2CC(C)(C)CC3=O)c1.
What is the InChIKey of 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is RMWHZRDQQKNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-17-7-6-8-20(13-17)31-22-14-27(2,3)15-23(32)25(22)24(21(16-28)26(31)29)18-9-11-19(12-10-18)30(4)5/h6-13,24H,14-15,29H2,1-5H3.
What are the key properties of 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 426.56 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23906995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).