[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C20H21N3O4 — CID 8785217

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C(C)C
InChIInChI=1S/C20H21N3O4/c1-11(2)23-12(3)9-16(13(23)4)17(24)10-27-20(26)18-14-7-5-6-8-15(14)19(25)22-21-18/h5-9,11H,10H2,1-4H3,(H,22,25)
InChIKeyWRYCRQBEQWHPHX-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.96
Rot. Bonds5

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785217) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785217
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C(C)C
InChIInChI=1S/C20H21N3O4/c1-11(2)23-12(3)9-16(13(23)4)17(24)10-27-20(26)18-14-7-5-6-8-15(14)19(25)22-21-18/h5-9,11H,10H2,1-4H3,(H,22,25)
InChIKeyWRYCRQBEQWHPHX-UHFFFAOYSA-N
XLogP2.96
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785217) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]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] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is WRYCRQBEQWHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11(2)23-12(3)9-16(13(23)4)17(24)10-27-20(26)18-14-7-5-6-8-15(14)19(25)22-21-18/h5-9,11H,10H2,1-4H3,(H,22,25).
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).