1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium

C21H32N6O+2 — CID 7383893

IUPAC1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2OC)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C21H30N6O/c1-3-12-25-13-15-26(16-14-25)20(18-10-6-7-11-19(18)28-2)21-22-23-24-27(21)17-8-4-5-9-17/h3,6-7,10-11,17,20H,1,4-5,8-9,12-16H2,2H3/p+2/t20-/m0/s1
InChIKeyCGDVPEFGLBQQJL-FQEVSTJZSA-P
MW384.53 g/mol
LogP-0.14
Rot. Bonds7

About 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium

1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7383893) has the molecular formula C21H32N6O+2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7383893
Molecular FormulaC21H32N6O+2
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2OC)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C21H30N6O/c1-3-12-25-13-15-26(16-14-25)20(18-10-6-7-11-19(18)28-2)21-22-23-24-27(21)17-8-4-5-9-17/h3,6-7,10-11,17,20H,1,4-5,8-9,12-16H2,2H3/p+2/t20-/m0/s1
InChIKeyCGDVPEFGLBQQJL-FQEVSTJZSA-P
XLogP-0.14
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383925
1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383695
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383802
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
1-cyclohexyl-5-[(S)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436524
1-cyclohexyl-5-[(R)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436527
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1443560
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391651
1-cyclohexyl-4-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 1443548
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7383893) is 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@@H](c2ccccc2OC)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is CGDVPEFGLBQQJL-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H30N6O/c1-3-12-25-13-15-26(16-14-25)20(18-10-6-7-11-19(18)28-2)21-22-23-24-27(21)17-8-4-5-9-17/h3,6-7,10-11,17,20H,1,4-5,8-9,12-16H2,2H3/p+2/t20-/m0/s1.
What are the key properties of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 384.53 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7383893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).