methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C20H18ClN3O4 — CID 18592072

IUPACmethyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2C)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H18ClN3O4/c1-11-4-6-13(21)8-16(11)23-17(25)10-24-9-15(20(27)28-3)18(26)14-7-5-12(2)22-19(14)24/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyWAGXDJAXFKVGCI-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.09
Rot. Bonds4

About methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 18592072) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID18592072
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namemethyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2C)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H18ClN3O4/c1-11-4-6-13(21)8-16(11)23-17(25)10-24-9-15(20(27)28-3)18(26)14-7-5-12(2)22-19(14)24/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyWAGXDJAXFKVGCI-UHFFFAOYSA-N
XLogP3.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 18592072) is methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2C)c2nc(C)ccc2c1=O.
What is the InChIKey of methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is WAGXDJAXFKVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-11-4-6-13(21)8-16(11)23-17(25)10-24-9-15(20(27)28-3)18(26)14-7-5-12(2)22-19(14)24/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 18592072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).