[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C21H24N4O5 — CID 7898411

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCN(C(=O)COC(=O)c1nn(CCO)c(=O)c2ccccc12)C1(C#N)CCCCC1
InChIInChI=1S/C21H24N4O5/c1-24(21(14-22)9-5-2-6-10-21)17(27)13-30-20(29)18-15-7-3-4-8-16(15)19(28)25(23-18)11-12-26/h3-4,7-8,26H,2,5-6,9-13H2,1H3
InChIKeyQBSPCOSKCRPUAZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.23
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7898411) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7898411
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCN(C(=O)COC(=O)c1nn(CCO)c(=O)c2ccccc12)C1(C#N)CCCCC1
InChIInChI=1S/C21H24N4O5/c1-24(21(14-22)9-5-2-6-10-21)17(27)13-30-20(29)18-15-7-3-4-8-16(15)19(28)25(23-18)11-12-26/h3-4,7-8,26H,2,5-6,9-13H2,1H3
InChIKeyQBSPCOSKCRPUAZ-UHFFFAOYSA-N
XLogP1.23
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190191
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 40698431

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7898411) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is CN(C(=O)COC(=O)c1nn(CCO)c(=O)c2ccccc12)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is QBSPCOSKCRPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-24(21(14-22)9-5-2-6-10-21)17(27)13-30-20(29)18-15-7-3-4-8-16(15)19(28)25(23-18)11-12-26/h3-4,7-8,26H,2,5-6,9-13H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7898411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).