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

C24H21N5O5 — CID 40905709

IUPAC(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O5/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-16(6-4-14)28(31)32)18(13-25)23(26)27(19)15-7-9-17(10-8-15)29(33)34/h3-10,21H,11-12,26H2,1-2H3/t21-/m0/s1
InChIKeyYCILLVPAVQRPEA-NRFANRHFSA-N
MW459.46 g/mol
LogP4.44
Rot. Bonds4

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

(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 40905709) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID40905709
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O5/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-16(6-4-14)28(31)32)18(13-25)23(26)27(19)15-7-9-17(10-8-15)29(33)34/h3-10,21H,11-12,26H2,1-2H3/t21-/m0/s1
InChIKeyYCILLVPAVQRPEA-NRFANRHFSA-N
XLogP4.44
TPSA156.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 40905709) is (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YCILLVPAVQRPEA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-16(6-4-14)28(31)32)18(13-25)23(26)27(19)15-7-9-17(10-8-15)29(33)34/h3-10,21H,11-12,26H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 459.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 40905709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).