4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one

C28H26N4O5 — CID 3240784

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O5/c1-35-21-9-7-20(8-10-21)32-27(33)23-5-3-2-4-22(23)26(29-32)28(34)31-14-12-30(13-15-31)17-19-6-11-24-25(16-19)37-18-36-24/h2-11,16H,12-15,17-18H2,1H3
InChIKeyQQXLGOGGQBXYCG-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.08
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one (PubChem CID 3240784) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one
PubChem CID3240784
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O5/c1-35-21-9-7-20(8-10-21)32-27(33)23-5-3-2-4-22(23)26(29-32)28(34)31-14-12-30(13-15-31)17-19-6-11-24-25(16-19)37-18-36-24/h2-11,16H,12-15,17-18H2,1H3
InChIKeyQQXLGOGGQBXYCG-UHFFFAOYSA-N
XLogP3.08
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-phenylpyrid-azin-3(2H)-one (14)
CID 126842803
N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 2704586
4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-phenylpiperazin-1-yl)-2-oxoethyl)-6-phenylpyridazin-3(2H)-one (13)
CID 126842802
N-[4-(4-o-toluoylpiperazino)phenyl]-piperonylamide
CID 1090053
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2101615
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3235942
4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3242286
N-1,3-benzodioxol-5-yl-3-(3-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3245640
4-[(4-benzylpiperazin-1-yl)carbonyl]-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3367257
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 5073292
N-(2-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 5077853

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one (CID 3240784) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one is COc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one?
The InChIKey is QQXLGOGGQBXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-35-21-9-7-20(8-10-21)32-27(33)23-5-3-2-4-22(23)26(29-32)28(34)31-14-12-30(13-15-31)17-19-6-11-24-25(16-19)37-18-36-24/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one has a molecular weight of 498.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 3240784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).