1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

C22H30N6O2+2 — CID 7383091

IUPAC1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C22H28N6O2/c1-26-11-13-27(14-12-26)21(18-9-10-19(29-2)20(15-18)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/p+2/t21-/m0/s1
InChIKeyOSYOEAHOMLJJLO-NRFANRHFSA-P
MW410.52 g/mol
LogP-0.76
Rot. Bonds7

About 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium

1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7383091) has the molecular formula C22H30N6O2+2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
PubChem CID7383091
Molecular FormulaC22H30N6O2+2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C22H28N6O2/c1-26-11-13-27(14-12-26)21(18-9-10-19(29-2)20(15-18)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/p+2/t21-/m0/s1
InChIKeyOSYOEAHOMLJJLO-NRFANRHFSA-P
XLogP-0.76
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium 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-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7396462
1-[(R)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7397481
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7396452
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium (CID 7383091) is 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is OSYOEAHOMLJJLO-NRFANRHFSA-P. The full InChI is InChI=1S/C22H28N6O2/c1-26-11-13-27(14-12-26)21(18-9-10-19(29-2)20(15-18)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/p+2/t21-/m0/s1.
What are the key properties of 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium?
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 410.52 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7383091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).