1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine

C21H30N6O2 — CID 1443230

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
SMILESCC[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H30N6O2/c1-2-18(21-22-23-24-27(21)17-5-3-4-6-17)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)29-15-28-19/h7-8,13,17-18H,2-6,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyCSDPWUUMPHUCOK-GOSISDBHSA-N
MW398.51 g/mol
LogP2.79
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine (PubChem CID 1443230) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
PubChem CID1443230
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
SMILESCC[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H30N6O2/c1-2-18(21-22-23-24-27(21)17-5-3-4-6-17)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)29-15-28-19/h7-8,13,17-18H,2-6,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyCSDPWUUMPHUCOK-GOSISDBHSA-N
XLogP2.79
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 5186741
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249
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
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
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294
1-[1-(1-cyclopentyltetrazol-5-yl)propyl]-4-methylpiperazine;hydrochloride
CID 171668130
1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-methylpiperazine
CID 3208531

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine (CID 1443230) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine is CC[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine?
The InChIKey is CSDPWUUMPHUCOK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-2-18(21-22-23-24-27(21)17-5-3-4-6-17)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)29-15-28-19/h7-8,13,17-18H,2-6,9-12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine has a molecular weight of 398.51 g/mol, XLogP of 2.79, 6 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-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine is sourced from PubChem (CID 1443230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).