methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate

C16H19N3O4 — CID 51077827

IUPACmethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate
SMILESCCn1nc(C(=O)NC(C)(C)C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-5-19-14(21)11-9-7-6-8-10(11)12(18-19)13(20)17-16(2,3)15(22)23-4/h6-9H,5H2,1-4H3,(H,17,20)
InChIKeyZOQLOXVDEGQFKA-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate

methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate (PubChem CID 51077827) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate
PubChem CID51077827
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate
SMILESCCn1nc(C(=O)NC(C)(C)C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-5-19-14(21)11-9-7-6-8-10(11)12(18-19)13(20)17-16(2,3)15(22)23-4/h6-9H,5H2,1-4H3,(H,17,20)
InChIKeyZOQLOXVDEGQFKA-UHFFFAOYSA-N
XLogP1.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
3-ethyl-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-4-oxophthalazine-1-carboxamide
CID 17406671
3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
3-ethyl-4-oxo-N'-(2-phenyl-2-phenylsulfanylacetyl)phthalazine-1-carbohydrazide
CID 43002528
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate (CID 51077827) is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate is CCn1nc(C(=O)NC(C)(C)C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate?
The InChIKey is ZOQLOXVDEGQFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-5-19-14(21)11-9-7-6-8-10(11)12(18-19)13(20)17-16(2,3)15(22)23-4/h6-9H,5H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate?
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate has a molecular weight of 317.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 51077827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).