[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C15H17N3O4 — CID 8785137

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H17N3O4/c1-9(2)7-16-12(19)8-22-15(21)13-10-5-3-4-6-11(10)14(20)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyNIRYHDMCLUQBJY-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.85
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785137) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785137
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H17N3O4/c1-9(2)7-16-12(19)8-22-15(21)13-10-5-3-4-6-11(10)14(20)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyNIRYHDMCLUQBJY-UHFFFAOYSA-N
XLogP0.85
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylpropylamino)ethyl] 1H-indazole-3-carboxylate
CID 16525548
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785139
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530782
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785137) is [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is CC(C)CNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is NIRYHDMCLUQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)7-16-12(19)8-22-15(21)13-10-5-3-4-6-11(10)14(20)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,18,20).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).