N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide

C18H15BrN2O4 — CID 46507644

IUPACN-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=O)ccc1Br
InChIInChI=1S/C18H15BrN2O4/c1-9-5-12(3-4-15(9)19)21-17(23)14-6-13-11(8-22)7-20-10(2)16(13)25-18(14)24/h3-7,22H,8H2,1-2H3,(H,21,23)
InChIKeyHLIRWEBRGFQINV-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.31
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide (PubChem CID 46507644) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
PubChem CID46507644
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC NameN-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=O)ccc1Br
InChIInChI=1S/C18H15BrN2O4/c1-9-5-12(3-4-15(9)19)21-17(23)14-6-13-11(8-22)7-20-10(2)16(13)25-18(14)24/h3-7,22H,8H2,1-2H3,(H,21,23)
InChIKeyHLIRWEBRGFQINV-UHFFFAOYSA-N
XLogP3.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 4088801
(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 136806736
N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-2-imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 22425470
N-(5-fluoro-2-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 22425488
N-(2,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 22425469
[8-methyl-2-oxo-3-(phenylcarbamoyl)pyrano[2,3-c]pyridin-5-yl]methyl acetate
CID 46346279
N-(5-chloro-2,4-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 22588292
N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4139764
N-(4-bromophenyl)-2-(3-fluoro-4-methylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142357
5-(hydroxymethyl)-2-imino-8-methyl-N-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridine-3-carboxamide
CID 4608916
N-(4-bromophenyl)-5-(hydroxymethyl)-2-(2-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142465
2-(3-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 3270511

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide (CID 46507644) is N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide?
The InChIKey is HLIRWEBRGFQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-9-5-12(3-4-15(9)19)21-17(23)14-6-13-11(8-22)7-20-10(2)16(13)25-18(14)24/h3-7,22H,8H2,1-2H3,(H,21,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 46507644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).