2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C23H28N4O4 — CID 75465909

IUPAC2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N4O4/c28-22-13-18-4-2-1-3-5-19(18)24-27(22)15-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h6-7,12-13H,1-5,8-11,14-16H2
InChIKeyPULRNJUWLJAFIH-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.59
Rot. Bonds4

About 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 75465909) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
PubChem CID75465909
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=C(Cn1nc2c(cc1=O)CCCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N4O4/c28-22-13-18-4-2-1-3-5-19(18)24-27(22)15-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h6-7,12-13H,1-5,8-11,14-16H2
InChIKeyPULRNJUWLJAFIH-UHFFFAOYSA-N
XLogP1.59
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 75465909) is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The InChIKey is PULRNJUWLJAFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-22-13-18-4-2-1-3-5-19(18)24-27(22)15-23(29)26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)31-16-30-20/h6-7,12-13H,1-5,8-11,14-16H2.
What are the key properties of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 424.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 75465909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).