2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C19H23N4O3+ — CID 135703914

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2
InChIInChI=1S/C19H22N4O3/c24-18-14-2-1-3-15(14)20-19(21-18)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h4-5,10H,1-3,6-9,11-12H2,(H,20,21,24)/p+1
InChIKeyFQNDDZVCEZVXIW-UHFFFAOYSA-O
MW355.42 g/mol
LogP-0.11
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135703914) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135703914
Molecular FormulaC19H23N4O3+
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2
InChIInChI=1S/C19H22N4O3/c24-18-14-2-1-3-15(14)20-19(21-18)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h4-5,10H,1-3,6-9,11-12H2,(H,20,21,24)/p+1
InChIKeyFQNDDZVCEZVXIW-UHFFFAOYSA-O
XLogP-0.11
TPSA71.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

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
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9171334
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one
CID 5084735

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135703914) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is FQNDDZVCEZVXIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3/c24-18-14-2-1-3-15(14)20-19(21-18)23-8-6-22(7-9-23)11-13-4-5-16-17(10-13)26-12-25-16/h4-5,10H,1-3,6-9,11-12H2,(H,20,21,24)/p+1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 355.42 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).