N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

C23H19N3O4 — CID 26364775

IUPACN-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C23H19N3O4/c1-29-19-13-12-15(14-20(19)30-2)24-22(27)21-17-10-6-7-11-18(17)23(28)26(25-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,27)
InChIKeyPKELFNKNUUFQJR-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.66
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 26364775) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID26364775
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C23H19N3O4/c1-29-19-13-12-15(14-20(19)30-2)24-22(27)21-17-10-6-7-11-18(17)23(28)26(25-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,27)
InChIKeyPKELFNKNUUFQJR-UHFFFAOYSA-N
XLogP3.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
3-(3-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)phthalazine-1-carboxamide
CID 20970744
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 7914088
N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4811491
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
3-(3,5-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 15992156
N-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7478751

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (CID 26364775) is N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is COc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is PKELFNKNUUFQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-19-13-12-15(14-20(19)30-2)24-22(27)21-17-10-6-7-11-18(17)23(28)26(25-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 26364775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).