3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C23H28N3O4- — CID 2394131

IUPAC3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C23H29N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h7-8,13-14,16-17H,1-6,9-12,15H2,(H,29,30)/p-1
InChIKeyNVWLKMXXCIUHAF-UHFFFAOYSA-M
MW410.49 g/mol
LogP2.25
Rot. Bonds5

About 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2394131) has the molecular formula C23H28N3O4- and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2394131
Molecular FormulaC23H28N3O4-
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C23H29N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h7-8,13-14,16-17H,1-6,9-12,15H2,(H,29,30)/p-1
InChIKeyNVWLKMXXCIUHAF-UHFFFAOYSA-M
XLogP2.25
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539167
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 24632547
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
3-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362694
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2608298
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
4-oxo-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2390539
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2394131) is 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is O=C([O-])c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is NVWLKMXXCIUHAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h7-8,13-14,16-17H,1-6,9-12,15H2,(H,29,30)/p-1.
What are the key properties of 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2394131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).