1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

C25H33ClN6O2 — CID 6602630

IUPAC1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIInChI=1S/C25H32N6O2.ClH/c1-32-21-13-11-19(12-14-21)29-15-17-30(18-16-29)24(22-9-5-6-10-23(22)33-2)25-26-27-28-31(25)20-7-3-4-8-20;/h5-6,9-14,20,24H,3-4,7-8,15-18H2,1-2H3;1H
InChIKeyTXOGGVIYWCKDQV-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.14
Rot. Bonds7

About 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (PubChem CID 6602630) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
PubChem CID6602630
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIInChI=1S/C25H32N6O2.ClH/c1-32-21-13-11-19(12-14-21)29-15-17-30(18-16-29)24(22-9-5-6-10-23(22)33-2)25-26-27-28-31(25)20-7-3-4-8-20;/h5-6,9-14,20,24H,3-4,7-8,15-18H2,1-2H3;1H
InChIKeyTXOGGVIYWCKDQV-UHFFFAOYSA-N
XLogP4.14
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (CID 6602630) is 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl.
What is the InChIKey of 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is TXOGGVIYWCKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.ClH/c1-32-21-13-11-19(12-14-21)29-15-17-30(18-16-29)24(22-9-5-6-10-23(22)33-2)25-26-27-28-31(25)20-7-3-4-8-20;/h5-6,9-14,20,24H,3-4,7-8,15-18H2,1-2H3;1H.
What are the key properties of 1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
1-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 485.03 g/mol, XLogP of 4.14, 7 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-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 6602630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).