[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C19H22N4O4 — CID 7500498

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N(C)CCC#N)c2ccccc2c1=O
InChIInChI=1S/C19H22N4O4/c1-13(2)11-23-18(25)15-8-5-4-7-14(15)17(21-23)19(26)27-12-16(24)22(3)10-6-9-20/h4-5,7-8,13H,6,10-12H2,1-3H3
InChIKeyQRHVSEGKXBPWOA-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.58
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7500498) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID7500498
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N(C)CCC#N)c2ccccc2c1=O
InChIInChI=1S/C19H22N4O4/c1-13(2)11-23-18(25)15-8-5-4-7-14(15)17(21-23)19(26)27-12-16(24)22(3)10-6-9-20/h4-5,7-8,13H,6,10-12H2,1-3H3
InChIKeyQRHVSEGKXBPWOA-UHFFFAOYSA-N
XLogP1.58
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 4815697
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795314
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 7500498) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)N(C)CCC#N)c2ccccc2c1=O.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is QRHVSEGKXBPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13(2)11-23-18(25)15-8-5-4-7-14(15)17(21-23)19(26)27-12-16(24)22(3)10-6-9-20/h4-5,7-8,13H,6,10-12H2,1-3H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7500498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).