1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium

C23H29N6O3+ — CID 6986145

IUPAC1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyBCQSDTJMYSQHCQ-FQEVSTJZSA-O
MW437.52 g/mol
LogP1.31
Rot. Bonds7

About 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 6986145) has the molecular formula C23H29N6O3+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID6986145
Molecular FormulaC23H29N6O3+
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyBCQSDTJMYSQHCQ-FQEVSTJZSA-O
XLogP1.31
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389350
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7396975
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 6986145) is 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium is CC[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is BCQSDTJMYSQHCQ-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 437.52 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 6986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).