N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride

C16H14BrClN4O3 — CID 45265263

IUPACN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)cn1.Cl
InChIInChI=1S/C16H13BrN4O3.ClH/c1-8-2-3-9(6-18-8)14(22)19-7-10-4-11(17)5-12-13(10)21-16(24)15(23)20-12;/h2-6H,7H2,1H3,(H,19,22)(H,20,23)(H,21,24);1H
InChIKeyVZVWYLMCWSLXPI-UHFFFAOYSA-N
MW425.67 g/mol
LogP2.03
Rot. Bonds3

About N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride

N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride (PubChem CID 45265263) has the molecular formula C16H14BrClN4O3 and a molecular weight of 425.67 g/mol. Its IUPAC name is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride
PubChem CID45265263
Molecular FormulaC16H14BrClN4O3
Molecular Weight425.67 g/mol
Exact Mass423.99
IUPAC NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)cn1.Cl
InChIInChI=1S/C16H13BrN4O3.ClH/c1-8-2-3-9(6-18-8)14(22)19-7-10-4-11(17)5-12-13(10)21-16(24)15(23)20-12;/h2-6H,7H2,1H3,(H,19,22)(H,20,23)(H,21,24);1H
InChIKeyVZVWYLMCWSLXPI-UHFFFAOYSA-N
XLogP2.03
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 18148195
6-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 47043683
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
6-methyl-N-(1H-pyrrol-3-ylmethyl)pyridine-3-carboxamide
CID 106385210
N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47367776
N-[(6-methyl-3-pyridinyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 47227479
6-methyl-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 62657976
(3,5-dibromophenyl)-(6-methyl-3-pyridinyl)methanone
CID 107976815
6-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 10013611
N-[(2R)-2-hydroxypropyl]-6-methylpyridine-3-carboxamide
CID 83031410
N-(3-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 43417610
3,5-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114023576

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride (CID 45265263) is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride is Cc1ccc(C(=O)NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)cn1.Cl.
What is the InChIKey of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride?
The InChIKey is VZVWYLMCWSLXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3.ClH/c1-8-2-3-9(6-18-8)14(22)19-7-10-4-11(17)5-12-13(10)21-16(24)15(23)20-12;/h2-6H,7H2,1H3,(H,19,22)(H,20,23)(H,21,24);1H.
What are the key properties of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride?
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride has a molecular weight of 425.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 45265263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).