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

C21H22N4O2 — CID 25133630

IUPAC4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCN1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C21H22N4O2/c1-24-9-11-25(12-10-24)21(27)16-6-4-5-15(13-16)14-19-17-7-2-3-8-18(17)20(26)23-22-19/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyIYCYPHAKLKOFJH-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.90
Rot. Bonds3

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

4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133630) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133630
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCN1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C21H22N4O2/c1-24-9-11-25(12-10-24)21(27)16-6-4-5-15(13-16)14-19-17-7-2-3-8-18(17)20(26)23-22-19/h2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyIYCYPHAKLKOFJH-UHFFFAOYSA-N
XLogP1.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133630) is 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is CN1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IYCYPHAKLKOFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-9-11-25(12-10-24)21(27)16-6-4-5-15(13-16)14-19-17-7-2-3-8-18(17)20(26)23-22-19/h2-8,13H,9-12,14H2,1H3,(H,23,26).
What are the key properties of 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).