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

C26H27BrN2O4 — CID 3748174

IUPACmethyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H27BrN2O4/c1-26(2)13-19-22(20(30)14-26)21(15-5-11-18(32-3)12-6-15)23(25(31)33-4)24(28)29(19)17-9-7-16(27)8-10-17/h5-12,21H,13-14,28H2,1-4H3
InChIKeyRRHOMAHIFNGXNE-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.05
Rot. Bonds4

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

methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 3748174) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID3748174
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Namemethyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H27BrN2O4/c1-26(2)13-19-22(20(30)14-26)21(15-5-11-18(32-3)12-6-15)23(25(31)33-4)24(28)29(19)17-9-7-16(27)8-10-17/h5-12,21H,13-14,28H2,1-4H3
InChIKeyRRHOMAHIFNGXNE-UHFFFAOYSA-N
XLogP5.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3411934
ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041992
(3E,4S)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
CID 135570084
(4R)-1-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
CID 136868587
2-amino-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile;ethanol
CID 90484539
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
methyl 4-[10-(2,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 5322481
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
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
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 3748174) is methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is RRHOMAHIFNGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-26(2)13-19-22(20(30)14-26)21(15-5-11-18(32-3)12-6-15)23(25(31)33-4)24(28)29(19)17-9-7-16(27)8-10-17/h5-12,21H,13-14,28H2,1-4H3.
What are the key properties of methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 511.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 3748174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).