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

C22H25N3O2 — CID 7719211

IUPAC3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O2/c1-14(2)13-16-9-11-17(12-10-16)15(3)23-21(26)20-18-7-5-6-8-19(18)22(27)25(4)24-20/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyOKHRZRFMDFRQMS-HNNXBMFYSA-N
MW363.46 g/mol
LogP3.62
Rot. Bonds5

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

3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 7719211) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
PubChem CID7719211
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O2/c1-14(2)13-16-9-11-17(12-10-16)15(3)23-21(26)20-18-7-5-6-8-19(18)22(27)25(4)24-20/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyOKHRZRFMDFRQMS-HNNXBMFYSA-N
XLogP3.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944572
3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9109111
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8796334
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
[(1R)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796340
[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796333
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide (CID 7719211) is 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide is CC(C)Cc1ccc([C@H](C)NC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is OKHRZRFMDFRQMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14(2)13-16-9-11-17(12-10-16)15(3)23-21(26)20-18-7-5-6-8-19(18)22(27)25(4)24-20/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7719211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).