7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one

C23H31N7O2 — CID 46174168

IUPAC7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one
SMILESCc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(CN4CCN(C)CC4)ccc23)n[nH]1
InChIInChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyIYIPJBAPGVUHNG-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.27
Rot. Bonds5

About 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one

7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one (PubChem CID 46174168) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one.

Molecular Properties

Compound Name7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one
PubChem CID46174168
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one
SMILESCc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(CN4CCN(C)CC4)ccc23)n[nH]1
InChIInChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyIYIPJBAPGVUHNG-UHFFFAOYSA-N
XLogP2.27
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one?
The IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one (CID 46174168) is 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one.
What is the SMILES notation for 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one?
The canonical SMILES for 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one is Cc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(CN4CCN(C)CC4)ccc23)n[nH]1.
What is the InChIKey of 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one?
The InChIKey is IYIPJBAPGVUHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one?
7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one has a molecular weight of 437.55 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperazin-1-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxan-4-yl)phthalazin-1-one is sourced from PubChem (CID 46174168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).