[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H23N3O4 — CID 7675068

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C(C)C
InChIInChI=1S/C21H23N3O4/c1-12(2)24-13(3)10-17(14(24)4)18(25)11-28-21(27)19-15-8-6-7-9-16(15)20(26)23(5)22-19/h6-10,12H,11H2,1-5H3
InChIKeyJZDHXNPYLYYEIW-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.97
Rot. Bonds5

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675068) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675068
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C(C)C
InChIInChI=1S/C21H23N3O4/c1-12(2)24-13(3)10-17(14(24)4)18(25)11-28-21(27)19-15-8-6-7-9-16(15)20(26)23(5)22-19/h6-10,12H,11H2,1-5H3
InChIKeyJZDHXNPYLYYEIW-UHFFFAOYSA-N
XLogP2.97
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509809
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325505
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55373313
[2-[2,5-dimethyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pyrrol-3-yl]-2-oxoethyl] propanoate
CID 7851158
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2493539
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675069

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675068) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is JZDHXNPYLYYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)24-13(3)10-17(14(24)4)18(25)11-28-21(27)19-15-8-6-7-9-16(15)20(26)23(5)22-19/h6-10,12H,11H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).