4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C13H20N4O — CID 69043912

IUPAC4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CC2CNCCN2)c2c1CCCC2
InChIInChI=1S/C13H20N4O/c18-13-11-4-2-1-3-10(11)12(16-17-13)7-9-8-14-5-6-15-9/h9,14-15H,1-8H2,(H,17,18)
InChIKeyMZSPTZZUFNQCKF-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.25
Rot. Bonds2

About 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69043912) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69043912
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CC2CNCCN2)c2c1CCCC2
InChIInChI=1S/C13H20N4O/c18-13-11-4-2-1-3-10(11)12(16-17-13)7-9-8-14-5-6-15-9/h9,14-15H,1-8H2,(H,17,18)
InChIKeyMZSPTZZUFNQCKF-UHFFFAOYSA-N
XLogP-0.25
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69043912) is 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(CC2CNCCN2)c2c1CCCC2.
What is the InChIKey of 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MZSPTZZUFNQCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c18-13-11-4-2-1-3-10(11)12(16-17-13)7-9-8-14-5-6-15-9/h9,14-15H,1-8H2,(H,17,18).
What are the key properties of 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 248.33 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-2-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69043912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).