4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C25H23N5O2 — CID 25132613

IUPAC4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H23N5O2/c31-24-21-9-2-1-8-20(21)22(27-28-24)17-18-6-5-7-19(16-18)25(32)30-14-12-29(13-15-30)23-10-3-4-11-26-23/h1-11,16H,12-15,17H2,(H,28,31)
InChIKeyKTPOWDHTPBPVFM-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.87
Rot. Bonds4

About 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132613) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132613
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H23N5O2/c31-24-21-9-2-1-8-20(21)22(27-28-24)17-18-6-5-7-19(16-18)25(32)30-14-12-29(13-15-30)23-10-3-4-11-26-23/h1-11,16H,12-15,17H2,(H,28,31)
InChIKeyKTPOWDHTPBPVFM-UHFFFAOYSA-N
XLogP2.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25132613) is 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KTPOWDHTPBPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-24-21-9-2-1-8-20(21)22(27-28-24)17-18-6-5-7-19(16-18)25(32)30-14-12-29(13-15-30)23-10-3-4-11-26-23/h1-11,16H,12-15,17H2,(H,28,31).
What are the key properties of 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 425.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).