3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H23N3O4 — CID 2363236

IUPAC3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1
InChIInChI=1S/C19H23N3O4/c1-2-21(13-8-4-3-5-9-13)16(23)12-22-18(24)15-11-7-6-10-14(15)17(20-22)19(25)26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,26)
InChIKeyOBBGZUHVWINGHG-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2363236) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2363236
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1
InChIInChI=1S/C19H23N3O4/c1-2-21(13-8-4-3-5-9-13)16(23)12-22-18(24)15-11-7-6-10-14(15)17(20-22)19(25)26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,26)
InChIKeyOBBGZUHVWINGHG-UHFFFAOYSA-N
XLogP2.28
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2363236) is 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1.
What is the InChIKey of 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is OBBGZUHVWINGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-21(13-8-4-3-5-9-13)16(23)12-22-18(24)15-11-7-6-10-14(15)17(20-22)19(25)26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,26).
What are the key properties of 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2363236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).