5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide

C21H16BrN5O2 — CID 121049488

IUPAC5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1cncc(Br)c1
InChIInChI=1S/C21H16BrN5O2/c22-16-8-15(10-24-11-16)20(28)25-12-19-17-5-1-2-6-18(17)21(29)27(26-19)13-14-4-3-7-23-9-14/h1-11H,12-13H2,(H,25,28)
InChIKeyDQSXUTPXGIWNBJ-UHFFFAOYSA-N
MW450.30 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide

5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 121049488) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID121049488
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1cncc(Br)c1
InChIInChI=1S/C21H16BrN5O2/c22-16-8-15(10-24-11-16)20(28)25-12-19-17-5-1-2-6-18(17)21(29)27(26-19)13-14-4-3-7-23-9-14/h1-11H,12-13H2,(H,25,28)
InChIKeyDQSXUTPXGIWNBJ-UHFFFAOYSA-N
XLogP2.93
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-propan-2-yloxybenzamide
CID 121049532
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468
3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide (CID 121049488) is 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide is O=C(NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is DQSXUTPXGIWNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c22-16-8-15(10-24-11-16)20(28)25-12-19-17-5-1-2-6-18(17)21(29)27(26-19)13-14-4-3-7-23-9-14/h1-11H,12-13H2,(H,25,28).
What are the key properties of 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide?
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 450.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).