methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate

C25H26N4O7S — CID 3727162

IUPACmethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O7S/c1-25(2)12-18-21(19(30)13-25)20(14-5-4-6-16(11-14)29(32)33)22(24(31)36-3)23(26)28(18)15-7-9-17(10-8-15)37(27,34)35/h4-11,20H,12-13,26H2,1-3H3,(H2,27,34,35)
InChIKeyYYNZPRCILPAXBH-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.83
Rot. Bonds5

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

methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 3727162) has the molecular formula C25H26N4O7S and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID3727162
Molecular FormulaC25H26N4O7S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Namemethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O7S/c1-25(2)12-18-21(19(30)13-25)20(14-5-4-6-16(11-14)29(32)33)22(24(31)36-3)23(26)28(18)15-7-9-17(10-8-15)37(27,34)35/h4-11,20H,12-13,26H2,1-3H3,(H2,27,34,35)
InChIKeyYYNZPRCILPAXBH-UHFFFAOYSA-N
XLogP2.83
TPSA175.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3411934
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
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
ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041604
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3748174
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24788147
ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 51614580
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate (CID 3727162) is methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is YYNZPRCILPAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S/c1-25(2)12-18-21(19(30)13-25)20(14-5-4-6-16(11-14)29(32)33)22(24(31)36-3)23(26)28(18)15-7-9-17(10-8-15)37(27,34)35/h4-11,20H,12-13,26H2,1-3H3,(H2,27,34,35).
What are the key properties of methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 526.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 3727162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).