methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate

C19H17IN2O3 — CID 169207298

IUPACmethyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(I)cc2n(Cc2ccccc2C)c1=O
InChIInChI=1S/C19H17IN2O3/c1-11-5-3-4-6-12(11)10-22-15-9-13(20)7-8-14(15)17(21)16(18(22)23)19(24)25-2/h3-9H,10,21H2,1-2H3
InChIKeyQDFWWASDGBUKIP-UHFFFAOYSA-N
MW448.26 g/mol
LogP3.33
Rot. Bonds3

About methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate (PubChem CID 169207298) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
PubChem CID169207298
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Namemethyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(I)cc2n(Cc2ccccc2C)c1=O
InChIInChI=1S/C19H17IN2O3/c1-11-5-3-4-6-12(11)10-22-15-9-13(20)7-8-14(15)17(21)16(18(22)23)19(24)25-2/h3-9H,10,21H2,1-2H3
InChIKeyQDFWWASDGBUKIP-UHFFFAOYSA-N
XLogP3.33
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-7-iodo-2-oxo-1-(1-phenylethyl)quinoline-3-carboxylate
CID 169207004
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
9-[(2-methylphenyl)methyl]carbazole-2,7-diamine
CID 134294518
methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
CID 169207047
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947547
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-7-chloro-1-(2-chlorophenyl)-2-oxoquinoline-3-carboxylate
CID 162518419
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
7-ethyl-9-[(2-methylphenyl)methyl]carbazole-4-carboxamide
CID 174417581
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate (CID 169207298) is methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(I)cc2n(Cc2ccccc2C)c1=O.
What is the InChIKey of methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is QDFWWASDGBUKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-11-5-3-4-6-12(11)10-22-15-9-13(20)7-8-14(15)17(21)16(18(22)23)19(24)25-2/h3-9H,10,21H2,1-2H3.
What are the key properties of methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 448.26 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-iodo-1-[(2-methylphenyl)methyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).