N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C22H21N5O3 — CID 55765631

IUPACN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)no1
InChIInChI=1S/C22H21N5O3/c1-13(2)12-27-22(29)16-9-5-4-8-15(16)19(25-27)21(28)24-18-11-7-6-10-17(18)20-23-14(3)30-26-20/h4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyRJEKYRXTMALLEE-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.66
Rot. Bonds5

About N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55765631) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55765631
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)no1
InChIInChI=1S/C22H21N5O3/c1-13(2)12-27-22(29)16-9-5-4-8-15(16)19(25-27)21(28)24-18-11-7-6-10-17(18)20-23-14(3)30-26-20/h4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyRJEKYRXTMALLEE-UHFFFAOYSA-N
XLogP3.66
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55700555
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815704
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
3-(2-methylpropyl)-4-oxo-N-(2,4,6-trimethyl-3-pyridinyl)phthalazine-1-carboxamide
CID 78859773
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55763709
N-(1H-benzimidazol-2-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815652
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119421583

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55765631) is N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is Cc1nc(-c2ccccc2NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)no1.
What is the InChIKey of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is RJEKYRXTMALLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13(2)12-27-22(29)16-9-5-4-8-15(16)19(25-27)21(28)24-18-11-7-6-10-17(18)20-23-14(3)30-26-20/h4-11,13H,12H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55765631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).