2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one

C25H24N6O2 — CID 5308979

IUPAC2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24N6O2/c32-24(30-14-12-29(13-15-30)23-9-3-4-11-27-23)18-31-25(33)21-8-2-1-7-20(21)22(28-31)16-19-6-5-10-26-17-19/h1-11,17H,12-16,18H2
InChIKeyCVFWMSRKARBRNS-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.13
Rot. Bonds5

About 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one

2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (PubChem CID 5308979) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
PubChem CID5308979
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESO=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24N6O2/c32-24(30-14-12-29(13-15-30)23-9-3-4-11-27-23)18-31-25(33)21-8-2-1-7-20(21)22(28-31)16-19-6-5-10-26-17-19/h1-11,17H,12-16,18H2
InChIKeyCVFWMSRKARBRNS-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (CID 5308979) is 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The InChIKey is CVFWMSRKARBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c32-24(30-14-12-29(13-15-30)23-9-3-4-11-27-23)18-31-25(33)21-8-2-1-7-20(21)22(28-31)16-19-6-5-10-26-17-19/h1-11,17H,12-16,18H2.
What are the key properties of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one has a molecular weight of 440.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 5308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).