2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one

C20H20N4O2 — CID 16674895

IUPAC2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C20H20N4O2/c25-19(14-24-20(26)18-4-2-1-3-17(18)13-22-24)23-11-7-16(8-12-23)15-5-9-21-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2
InChIKeyKFHQOLWNRAKBPH-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.20
Rot. Bonds3

About 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one

2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one (PubChem CID 16674895) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
PubChem CID16674895
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C20H20N4O2/c25-19(14-24-20(26)18-4-2-1-3-17(18)13-22-24)23-11-7-16(8-12-23)15-5-9-21-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2
InChIKeyKFHQOLWNRAKBPH-UHFFFAOYSA-N
XLogP2.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one (CID 16674895) is 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
The InChIKey is KFHQOLWNRAKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19(14-24-20(26)18-4-2-1-3-17(18)13-22-24)23-11-7-16(8-12-23)15-5-9-21-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2.
What are the key properties of 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one?
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one has a molecular weight of 348.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one is sourced from PubChem (CID 16674895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).