1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

C26H35ClN6O3 — CID 6603437

IUPAC1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(C(c3cccc(OC)c3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIInChI=1S/C26H34N6O3.ClH/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-6-10-23(34-2)25(22)35-3)26-27-28-29-32(26)20-7-4-5-8-20;/h6,9-14,20,24H,4-5,7-8,15-18H2,1-3H3;1H
InChIKeyAMGUPFVNSUOYTH-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.15
Rot. Bonds8

About 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (PubChem CID 6603437) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
PubChem CID6603437
Molecular FormulaC26H35ClN6O3
Molecular Weight515.06 g/mol
Exact Mass514.25
IUPAC Name1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(C(c3cccc(OC)c3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIInChI=1S/C26H34N6O3.ClH/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-6-10-23(34-2)25(22)35-3)26-27-28-29-32(26)20-7-4-5-8-20;/h6,9-14,20,24H,4-5,7-8,15-18H2,1-3H3;1H
InChIKeyAMGUPFVNSUOYTH-UHFFFAOYSA-N
XLogP4.15
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (CID 6603437) is 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is COc1ccc(N2CCN(C(c3cccc(OC)c3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl.
What is the InChIKey of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is AMGUPFVNSUOYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3.ClH/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-6-10-23(34-2)25(22)35-3)26-27-28-29-32(26)20-7-4-5-8-20;/h6,9-14,20,24H,4-5,7-8,15-18H2,1-3H3;1H.
What are the key properties of 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 515.06 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 6603437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).