1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one

C21H24N4O3+2 — CID 9193674

IUPAC1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one
SMILESO=c1cnn(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc12
InChIInChI=1S/C21H22N4O3/c26-19-12-22-25(18-4-2-1-3-17(18)19)14-24-9-7-23(8-10-24)13-16-5-6-20-21(11-16)28-15-27-20/h1-6,11-12H,7-10,13-15H2/p+2
InChIKeyZAOJNGWOVQNTES-UHFFFAOYSA-P
MW380.45 g/mol
LogP-0.93
Rot. Bonds4

About 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one

1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one (PubChem CID 9193674) has the molecular formula C21H24N4O3+2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one
PubChem CID9193674
Molecular FormulaC21H24N4O3+2
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one
SMILESO=c1cnn(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc12
InChIInChI=1S/C21H22N4O3/c26-19-12-22-25(18-4-2-1-3-17(18)19)14-24-9-7-23(8-10-24)13-16-5-6-20-21(11-16)28-15-27-20/h1-6,11-12H,7-10,13-15H2/p+2
InChIKeyZAOJNGWOVQNTES-UHFFFAOYSA-P
XLogP-0.93
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one with MolForge

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 60577994
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one (CID 9193674) is 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one is O=c1cnn(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc12.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one?
The InChIKey is ZAOJNGWOVQNTES-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22N4O3/c26-19-12-22-25(18-4-2-1-3-17(18)19)14-24-9-7-23(8-10-24)13-16-5-6-20-21(11-16)28-15-27-20/h1-6,11-12H,7-10,13-15H2/p+2.
What are the key properties of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one?
1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one has a molecular weight of 380.45 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]cinnolin-4-one is sourced from PubChem (CID 9193674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).