[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H27N3O4 — CID 2534857

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N(C)C2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(2)24-20(26)17-12-8-7-11-16(17)19(22-24)21(27)28-13-18(25)23(3)15-9-5-4-6-10-15/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyALJDDOCVINXRAQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.93
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2534857) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2534857
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N(C)C2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-14(2)24-20(26)17-12-8-7-11-16(17)19(22-24)21(27)28-13-18(25)23(3)15-9-5-4-6-10-15/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3
InChIKeyALJDDOCVINXRAQ-UHFFFAOYSA-N
XLogP2.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55391956
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190191
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 7500662
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 6599740
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534776
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3918008
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71859626

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2534857) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)N(C)C2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is ALJDDOCVINXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)24-20(26)17-12-8-7-11-16(17)19(22-24)21(27)28-13-18(25)23(3)15-9-5-4-6-10-15/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2534857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).