[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

C18H17N3O4 — CID 8024153

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C
InChIInChI=1S/C18H17N3O4/c1-10-8-14(11(2)21(10)3)15(22)9-25-18(24)16-12-6-4-5-7-13(12)17(23)20-19-16/h4-8H,9H2,1-3H3,(H,20,23)
InChIKeyJJWONSHITNARSI-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.92
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8024153) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8024153
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C
InChIInChI=1S/C18H17N3O4/c1-10-8-14(11(2)21(10)3)15(22)9-25-18(24)16-12-6-4-5-7-13(12)17(23)20-19-16/h4-8H,9H2,1-3H3,(H,20,23)
InChIKeyJJWONSHITNARSI-UHFFFAOYSA-N
XLogP1.92
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8024153) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is JJWONSHITNARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10-8-14(11(2)21(10)3)15(22)9-25-18(24)16-12-6-4-5-7-13(12)17(23)20-19-16/h4-8H,9H2,1-3H3,(H,20,23).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8024153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).