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

C22H23N3O5 — CID 7500568

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H23N3O5/c1-14(2)12-25-21(27)18-10-5-4-9-17(18)20(24-25)22(28)30-13-19(26)23-15-7-6-8-16(11-15)29-3/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyFOILKVIKKRINQI-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.86
Rot. Bonds7

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

[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7500568) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID7500568
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H23N3O5/c1-14(2)12-25-21(27)18-10-5-4-9-17(18)20(24-25)22(28)30-13-19(26)23-15-7-6-8-16(11-15)29-3/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyFOILKVIKKRINQI-UHFFFAOYSA-N
XLogP2.86
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9418729
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55365903
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119421583
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 7500568) is [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is COc1cccc(NC(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is FOILKVIKKRINQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(2)12-25-21(27)18-10-5-4-9-17(18)20(24-25)22(28)30-13-19(26)23-15-7-6-8-16(11-15)29-3/h4-11,14H,12-13H2,1-3H3,(H,23,26).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7500568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).