N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C21H23N3O4 — CID 51159012

IUPACN-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H23N3O4/c1-13(2)12-24-21(26)16-8-6-5-7-15(16)19(23-24)20(25)22-14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3,(H,22,25)
InChIKeyPLYXWESRMHVXBV-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.32
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 51159012) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID51159012
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C21H23N3O4/c1-13(2)12-24-21(26)16-8-6-5-7-15(16)19(23-24)20(25)22-14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3,(H,22,25)
InChIKeyPLYXWESRMHVXBV-UHFFFAOYSA-N
XLogP3.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9262899
3-(2-methylpropyl)-4-oxo-N-[3-(sulfamoylamino)phenyl]phthalazine-1-carboxamide
CID 55551620
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55389586

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 51159012) is N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is COc1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is PLYXWESRMHVXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)12-24-21(26)16-8-6-5-7-15(16)19(23-24)20(25)22-14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3,(H,22,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 51159012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).