2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one

C21H22N4O3 — CID 167781051

IUPAC2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one
SMILESCOc1ccccc1N1CCC(NCCn2ncc3ccccc3c2=O)C1=O
InChIInChI=1S/C21H22N4O3/c1-28-19-9-5-4-8-18(19)24-12-10-17(21(24)27)22-11-13-25-20(26)16-7-3-2-6-15(16)14-23-25/h2-9,14,17,22H,10-13H2,1H3
InChIKeyXDKKYSNRDJNZKN-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one

2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one (PubChem CID 167781051) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one
PubChem CID167781051
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one
SMILESCOc1ccccc1N1CCC(NCCn2ncc3ccccc3c2=O)C1=O
InChIInChI=1S/C21H22N4O3/c1-28-19-9-5-4-8-18(19)24-12-10-17(21(24)27)22-11-13-25-20(26)16-7-3-2-6-15(16)14-23-25/h2-9,14,17,22H,10-13H2,1H3
InChIKeyXDKKYSNRDJNZKN-UHFFFAOYSA-N
XLogP1.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one (CID 167781051) is 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one is COc1ccccc1N1CCC(NCCn2ncc3ccccc3c2=O)C1=O.
What is the InChIKey of 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one?
The InChIKey is XDKKYSNRDJNZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-19-9-5-4-8-18(19)24-12-10-17(21(24)27)22-11-13-25-20(26)16-7-3-2-6-15(16)14-23-25/h2-9,14,17,22H,10-13H2,1H3.
What are the key properties of 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one?
2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one has a molecular weight of 378.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one is sourced from PubChem (CID 167781051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).