4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide

C30H25N5O3 — CID 46002819

IUPAC4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H25N5O3/c36-29(32-19-23-10-7-17-31-18-23)24-13-15-25(16-14-24)34-28-27(38-26-11-5-2-6-12-26)20-33-35(30(28)37)21-22-8-3-1-4-9-22/h1-18,20,34H,19,21H2,(H,32,36)
InChIKeyITYQGOKULWQBLA-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.15
Rot. Bonds9

About 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide

4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 46002819) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID46002819
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H25N5O3/c36-29(32-19-23-10-7-17-31-18-23)24-13-15-25(16-14-24)34-28-27(38-26-11-5-2-6-12-26)20-33-35(30(28)37)21-22-8-3-1-4-9-22/h1-18,20,34H,19,21H2,(H,32,36)
InChIKeyITYQGOKULWQBLA-UHFFFAOYSA-N
XLogP5.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
3-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(2-methoxyethyl)benzamide
CID 46002805
4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42834297
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 42836651
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
5-(2-phenoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191291
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
3-[(2-benzyl-5-ethoxy-3-oxopyridazin-4-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835292
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
2-(2-phenoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 109171882
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide (CID 46002819) is 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ITYQGOKULWQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c36-29(32-19-23-10-7-17-31-18-23)24-13-15-25(16-14-24)34-28-27(38-26-11-5-2-6-12-26)20-33-35(30(28)37)21-22-8-3-1-4-9-22/h1-18,20,34H,19,21H2,(H,32,36).
What are the key properties of 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide?
4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 503.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 46002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).