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

C25H26ClN3O5S — CID 3411934

IUPACmethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-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)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-25(2)12-18-21(19(30)13-25)20(14-4-6-15(26)7-5-14)22(24(31)34-3)23(27)29(18)16-8-10-17(11-9-16)35(28,32)33/h4-11,20H,12-13,27H2,1-3H3,(H2,28,32,33)
InChIKeyFVESISUTLRMZAS-UHFFFAOYSA-N
MW516.02 g/mol
LogP3.58
Rot. Bonds4

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

methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 3411934) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID3411934
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Namemethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-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)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-25(2)12-18-21(19(30)13-25)20(14-4-6-15(26)7-5-14)22(24(31)34-3)23(27)29(18)16-8-10-17(11-9-16)35(28,32)33/h4-11,20H,12-13,27H2,1-3H3,(H2,28,32,33)
InChIKeyFVESISUTLRMZAS-UHFFFAOYSA-N
XLogP3.58
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3727162
dimethyl 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-2,3-dicarboxylate
CID 56925513
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3748174
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
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24788147
10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195
methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 15993207
ethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041980
4-[4-(2,4-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 25044981
ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871569
4-[2-(benzenesulfonamido)-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24762252

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate (CID 3411934) is methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-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)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is FVESISUTLRMZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-25(2)12-18-21(19(30)13-25)20(14-4-6-15(26)7-5-14)22(24(31)34-3)23(27)29(18)16-8-10-17(11-9-16)35(28,32)33/h4-11,20H,12-13,27H2,1-3H3,(H2,28,32,33).
What are the key properties of methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate?
methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 516.02 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 3411934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).