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

C24H22N4O3 — CID 3796502

IUPAC2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C24H22N4O3/c1-24(2)12-19-22(20(29)13-24)21(15-7-4-3-5-8-15)18(14-25)23(26)27(19)16-9-6-10-17(11-16)28(30)31/h3-11,21H,12-13,26H2,1-2H3
InChIKeyNTGDSYCMGNZZFS-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.54
Rot. Bonds3

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

2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3796502) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3796502
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1ccccc1
InChIInChI=1S/C24H22N4O3/c1-24(2)12-19-22(20(29)13-24)21(15-7-4-3-5-8-15)18(14-25)23(26)27(19)16-9-6-10-17(11-16)28(30)31/h3-11,21H,12-13,26H2,1-2H3
InChIKeyNTGDSYCMGNZZFS-UHFFFAOYSA-N
XLogP4.54
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
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
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248101
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055389
4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055390
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3796502) is 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)C2c1ccccc1.
What is the InChIKey of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is NTGDSYCMGNZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2)12-19-22(20(29)13-24)21(15-7-4-3-5-8-15)18(14-25)23(26)27(19)16-9-6-10-17(11-16)28(30)31/h3-11,21H,12-13,26H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3796502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).