[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C19H20N4O5 — CID 7225982

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESN#CC1(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCCCC1
InChIInChI=1S/C19H20N4O5/c20-12-19(8-4-1-5-9-19)21-15(24)11-28-16(25)10-23-18(27)14-7-3-2-6-13(14)17(26)22-23/h2-3,6-7H,1,4-5,8-11H2,(H,21,24)(H,22,26)
InChIKeyZVHJDYPFSYRXQW-UHFFFAOYSA-N
MW384.39 g/mol
LogP0.58
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 7225982) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID7225982
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESN#CC1(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCCCC1
InChIInChI=1S/C19H20N4O5/c20-12-19(8-4-1-5-9-19)21-15(24)11-28-16(25)10-23-18(27)14-7-3-2-6-13(14)17(26)22-23/h2-3,6-7H,1,4-5,8-11H2,(H,21,24)(H,22,26)
InChIKeyZVHJDYPFSYRXQW-UHFFFAOYSA-N
XLogP0.58
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251543
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708839
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728046
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401421
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7580119
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831915
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 7225982) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is N#CC1(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is ZVHJDYPFSYRXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c20-12-19(8-4-1-5-9-19)21-15(24)11-28-16(25)10-23-18(27)14-7-3-2-6-13(14)17(26)22-23/h2-3,6-7H,1,4-5,8-11H2,(H,21,24)(H,22,26).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 384.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 7225982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).