methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate

C26H27N3O4 — CID 25249803

IUPACmethyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2
InChIInChI=1S/C26H27N3O4/c1-3-22(24(30)27-19-15-13-18(14-16-19)26(32)33-2)29-25(31)21-12-8-7-11-20(21)23(28-29)17-9-5-4-6-10-17/h4-6,9-10,13-16,22H,3,7-8,11-12H2,1-2H3,(H,27,30)
InChIKeyZMITUWBNDKOXHZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.17
Rot. Bonds6

About methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate

methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate (PubChem CID 25249803) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate
PubChem CID25249803
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2
InChIInChI=1S/C26H27N3O4/c1-3-22(24(30)27-19-15-13-18(14-16-19)26(32)33-2)29-25(31)21-12-8-7-11-20(21)23(28-29)17-9-5-4-6-10-17/h4-6,9-10,13-16,22H,3,7-8,11-12H2,1-2H3,(H,27,30)
InChIKeyZMITUWBNDKOXHZ-UHFFFAOYSA-N
XLogP4.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanamide
CID 28622922
(2S)-N-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
CID 28622867
(2R)-N-(2-ethoxyphenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanamide
CID 92735258
(2S)-N-(4-fluorophenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)propanamide
CID 28622973
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
CID 28623021
N-(4-ethylphenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)acetamide
CID 23608927
methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
CID 43883154
(2R)-N-(3-cyanophenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)propanamide
CID 40640857
N-(2-chlorophenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)propanamide
CID 46262991
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propanamide
CID 46263020
(2R)-2-[5-(2-methylpropanoylamino)-6-oxo-3-phenylpyridazin-1-yl]-N-phenylbutanamide
CID 95054506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate (CID 25249803) is methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate is CCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2.
What is the InChIKey of methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate?
The InChIKey is ZMITUWBNDKOXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-22(24(30)27-19-15-13-18(14-16-19)26(32)33-2)29-25(31)21-12-8-7-11-20(21)23(28-29)17-9-5-4-6-10-17/h4-6,9-10,13-16,22H,3,7-8,11-12H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate?
methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate has a molecular weight of 445.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate is sourced from PubChem (CID 25249803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).