1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C28H36N6O2 — CID 51360443

IUPAC1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C28H36N6O2/c1-35-25-16-8-15-24(27(25)36-2)26(28-29-30-31-34(28)23-13-6-7-14-23)33-20-18-32(19-21-33)17-9-12-22-10-4-3-5-11-22/h3-5,8-12,15-16,23,26H,6-7,13-14,17-21H2,1-2H3/b12-9+
InChIKeyLKZSFKIRKJEJRB-FMIVXFBMSA-N
MW488.64 g/mol
LogP4.23
Rot. Bonds9

About 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360443) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360443
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C28H36N6O2/c1-35-25-16-8-15-24(27(25)36-2)26(28-29-30-31-34(28)23-13-6-7-14-23)33-20-18-32(19-21-33)17-9-12-22-10-4-3-5-11-22/h3-5,8-12,15-16,23,26H,6-7,13-14,17-21H2,1-2H3/b12-9+
InChIKeyLKZSFKIRKJEJRB-FMIVXFBMSA-N
XLogP4.23
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360443) is 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1cccc(C(c2nnnn2C2CCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC.
What is the InChIKey of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is LKZSFKIRKJEJRB-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-35-25-16-8-15-24(27(25)36-2)26(28-29-30-31-34(28)23-13-6-7-14-23)33-20-18-32(19-21-33)17-9-12-22-10-4-3-5-11-22/h3-5,8-12,15-16,23,26H,6-7,13-14,17-21H2,1-2H3/b12-9+.
What are the key properties of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 488.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).