methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate

C21H19BrN2O4 — CID 118585678

IUPACmethyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN2O4/c1-28-19(25)9-10-23-21(27)17-13-24(12-14-5-3-2-4-6-14)18-8-7-15(22)11-16(18)20(17)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)
InChIKeyNVPRXGRNYFCYSB-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate

methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate (PubChem CID 118585678) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
PubChem CID118585678
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Namemethyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN2O4/c1-28-19(25)9-10-23-21(27)17-13-24(12-14-5-3-2-4-6-14)18-8-7-15(22)11-16(18)20(17)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)
InChIKeyNVPRXGRNYFCYSB-UHFFFAOYSA-N
XLogP3.11
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate with MolForge

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Related Compounds

1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 144975031
3-(2-amino-5-oxo-4H-imidazole-3-carbonyl)-1-benzyl-6-bromoquinolin-4-one
CID 118585681
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
1-ethyl-6-methoxy-N-(2-methoxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132802
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]-3-methylbutanoate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]acetate;methyl 2-[(1-benzyl-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 158140592
1-benzyl-N-[(4-methoxy-1-methylcyclohexyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155949410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate (CID 118585678) is methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate is COC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate?
The InChIKey is NVPRXGRNYFCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-28-19(25)9-10-23-21(27)17-13-24(12-14-5-3-2-4-6-14)18-8-7-15(22)11-16(18)20(17)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27).
What are the key properties of methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate?
methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate has a molecular weight of 443.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 118585678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).