N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C22H24N4O3 — CID 55575710

IUPACN-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H24N4O3/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)19(25-26)21(28)24-12-15-8-10-16(11-9-15)20(27)23-3/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVQHQWJGKUFLGKA-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.34
Rot. Bonds6

About N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55575710) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55575710
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H24N4O3/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)19(25-26)21(28)24-12-15-8-10-16(11-9-15)20(27)23-3/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVQHQWJGKUFLGKA-UHFFFAOYSA-N
XLogP2.34
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 4790762
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
CID 42942523
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51143941
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
3-(2-methylpropyl)-4-oxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]phthalazine-1-carboxamide
CID 78868539
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55575710) is N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CNC(=O)c1ccc(CNC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is VQHQWJGKUFLGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)19(25-26)21(28)24-12-15-8-10-16(11-9-15)20(27)23-3/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55575710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).