[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium

C22H27N4O2+ — CID 8796333

IUPAC[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+](C)C)cc1
InChIInChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyZZVXOFBJMCXHSO-LJQANCHMSA-O
MW379.48 g/mol
LogP1.11
Rot. Bonds6

About [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium

[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium (PubChem CID 8796333) has the molecular formula C22H27N4O2+ and a molecular weight of 379.48 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
PubChem CID8796333
Molecular FormulaC22H27N4O2+
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+](C)C)cc1
InChIInChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyZZVXOFBJMCXHSO-LJQANCHMSA-O
XLogP1.11
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium
CID 8796340
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8796334
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
CID 9049370
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9302504
3-methyl-4-oxo-N-[2-oxo-2-(propylamino)ethyl]phthalazine-1-carboxamide
CID 9163172
3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]phthalazine-1-carboxamide
CID 3682104
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2709525
3-methyl-4-oxo-N'-(3-phenylbutanoyl)phthalazine-1-carbohydrazide
CID 42908214

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium (CID 8796333) is [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium is CCc1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium?
The InChIKey is ZZVXOFBJMCXHSO-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N4O2/c1-5-15-10-12-16(13-11-15)19(25(2)3)14-23-21(27)20-17-8-6-7-9-18(17)22(28)26(4)24-20/h6-13,19H,5,14H2,1-4H3,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium?
[(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium has a molecular weight of 379.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 8796333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).