3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H20N4O4 — CID 9110823

IUPAC3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1(C#N)CCCCC1
InChIInChI=1S/C19H20N4O4/c1-22(19(12-20)9-5-2-6-10-19)15(24)11-23-17(25)14-8-4-3-7-13(14)16(21-23)18(26)27/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,26,27)
InChIKeyMSBCRIPXJDBVOS-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.78
Rot. Bonds4

About 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 9110823) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID9110823
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1(C#N)CCCCC1
InChIInChI=1S/C19H20N4O4/c1-22(19(12-20)9-5-2-6-10-19)15(24)11-23-17(25)14-8-4-3-7-13(14)16(21-23)18(26)27/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,26,27)
InChIKeyMSBCRIPXJDBVOS-UHFFFAOYSA-N
XLogP1.78
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
3-[2-(Azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2086598
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363204
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102
3-[2-[1-(1-Adamantyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4393854
4-Oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
CID 4965954
3-[2-(3,4-Dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386790

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 9110823) is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1(C#N)CCCCC1.
What is the InChIKey of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is MSBCRIPXJDBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-22(19(12-20)9-5-2-6-10-19)15(24)11-23-17(25)14-8-4-3-7-13(14)16(21-23)18(26)27/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,26,27).
What are the key properties of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 9110823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).