2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C20H23N6O2+ — CID 7407339

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1nc2nc3c(c(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)n2n1)CCC3
InChIInChI=1S/C20H22N6O2/c1-2-15-16(3-1)23-20-21-12-22-26(20)19(15)25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h4-5,10,12H,1-3,6-9,11,13H2/p+1
InChIKeyXXMUTLGZCAORES-UHFFFAOYSA-O
MW379.44 g/mol
LogP0.25
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 7407339) has the molecular formula C20H23N6O2+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID7407339
Molecular FormulaC20H23N6O2+
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1nc2nc3c(c(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)n2n1)CCC3
InChIInChI=1S/C20H22N6O2/c1-2-15-16(3-1)23-20-21-12-22-26(20)19(15)25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h4-5,10,12H,1-3,6-9,11,13H2/p+1
InChIKeyXXMUTLGZCAORES-UHFFFAOYSA-O
XLogP0.25
TPSA69.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135703914
2-(4-benzylpiperazin-1-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 50800634
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 7860790
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
CID 4523891
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 7407339) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is c1nc2nc3c(c(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)n2n1)CCC3.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is XXMUTLGZCAORES-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O2/c1-2-15-16(3-1)23-20-21-12-22-26(20)19(15)25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h4-5,10,12H,1-3,6-9,11,13H2/p+1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 379.44 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 7407339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).