1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine

C23H34N6O2 — CID 1443317

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N6O2/c1-17(2)13-20(23-24-25-26-29(23)19-5-3-4-6-19)28-11-9-27(10-12-28)15-18-7-8-21-22(14-18)31-16-30-21/h7-8,14,17,19-20H,3-6,9-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyUJTZOHCLBNRORE-FQEVSTJZSA-N
MW426.57 g/mol
LogP3.42
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine (PubChem CID 1443317) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
PubChem CID1443317
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N6O2/c1-17(2)13-20(23-24-25-26-29(23)19-5-3-4-6-19)28-11-9-27(10-12-28)15-18-7-8-21-22(14-18)31-16-30-21/h7-8,14,17,19-20H,3-6,9-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyUJTZOHCLBNRORE-FQEVSTJZSA-N
XLogP3.42
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 5186741
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145293
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1443305
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine (CID 1443317) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine is CC(C)C[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine?
The InChIKey is UJTZOHCLBNRORE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-17(2)13-20(23-24-25-26-29(23)19-5-3-4-6-19)28-11-9-27(10-12-28)15-18-7-8-21-22(14-18)31-16-30-21/h7-8,14,17,19-20H,3-6,9-13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine has a molecular weight of 426.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine is sourced from PubChem (CID 1443317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).