4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one

C23H25N4O4+ — CID 2541056

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O4/c1-2-27-22(28)18-6-4-3-5-17(18)21(24-27)23(29)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1
InChIKeyVLFYYHLLIZTFSW-UHFFFAOYSA-O
MW421.48 g/mol
LogP0.69
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 2541056) has the molecular formula C23H25N4O4+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
PubChem CID2541056
Molecular FormulaC23H25N4O4+
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O4/c1-2-27-22(28)18-6-4-3-5-17(18)21(24-27)23(29)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1
InChIKeyVLFYYHLLIZTFSW-UHFFFAOYSA-O
XLogP0.69
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 2474519
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(2-chlorophenyl)quinolin-4-yl]methanone
CID 4750097
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one (CID 2541056) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is VLFYYHLLIZTFSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O4/c1-2-27-22(28)18-6-4-3-5-17(18)21(24-27)23(29)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 421.48 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 2541056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).