methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate

C18H16BrN3O4 — CID 33231892

IUPACmethyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O4/c1-21(9-12-3-5-15(19)6-4-12)16(23)11-22-10-14(18(25)26-2)7-13(8-20)17(22)24/h3-7,10H,9,11H2,1-2H3
InChIKeyXSDFOXVLSFYJEK-UHFFFAOYSA-N
MW418.25 g/mol
LogP1.93
Rot. Bonds5

About methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate

methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate (PubChem CID 33231892) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
PubChem CID33231892
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Namemethyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C18H16BrN3O4/c1-21(9-12-3-5-15(19)6-4-12)16(23)11-22-10-14(18(25)26-2)7-13(8-20)17(22)24/h3-7,10H,9,11H2,1-2H3
InChIKeyXSDFOXVLSFYJEK-UHFFFAOYSA-N
XLogP1.93
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate (CID 33231892) is methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate?
The InChIKey is XSDFOXVLSFYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-21(9-12-3-5-15(19)6-4-12)16(23)11-22-10-14(18(25)26-2)7-13(8-20)17(22)24/h3-7,10H,9,11H2,1-2H3.
What are the key properties of methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate?
methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 33231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).