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

C23H27N5O2 — CID 20875926

IUPAC2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCCCN1CCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H27N5O2/c1-2-10-26-11-13-27(14-12-26)22(29)17-28-23(30)20-8-4-3-7-19(20)21(25-28)15-18-6-5-9-24-16-18/h3-9,16H,2,10-15,17H2,1H3
InChIKeyMWXGEBIUFGFWCF-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.94
Rot. Bonds6

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

2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (PubChem CID 20875926) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
PubChem CID20875926
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCCCN1CCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H27N5O2/c1-2-10-26-11-13-27(14-12-26)22(29)17-28-23(30)20-8-4-3-7-19(20)21(25-28)15-18-6-5-9-24-16-18/h3-9,16H,2,10-15,17H2,1H3
InChIKeyMWXGEBIUFGFWCF-UHFFFAOYSA-N
XLogP1.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (CID 20875926) is 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is CCCN1CCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The InChIKey is MWXGEBIUFGFWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-10-26-11-13-27(14-12-26)22(29)17-28-23(30)20-8-4-3-7-19(20)21(25-28)15-18-6-5-9-24-16-18/h3-9,16H,2,10-15,17H2,1H3.
What are the key properties of 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one has a molecular weight of 405.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 20875926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).