1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride

C21H33ClN6O3 — CID 6603089

IUPAC1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1cc(C(c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H32N6O3.ClH/c1-25-9-11-26(12-10-25)19(21-22-23-24-27(21)16-7-5-6-8-16)15-13-17(28-2)20(30-4)18(14-15)29-3;/h13-14,16,19H,5-12H2,1-4H3;1H
InChIKeyPAFDXZSDAUGFHS-UHFFFAOYSA-N
MW452.99 g/mol
LogP2.57
Rot. Bonds7

About 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride

1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride (PubChem CID 6603089) has the molecular formula C21H33ClN6O3 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
PubChem CID6603089
Molecular FormulaC21H33ClN6O3
Molecular Weight452.99 g/mol
Exact Mass452.23
IUPAC Name1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
SMILESCOc1cc(C(c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H32N6O3.ClH/c1-25-9-11-26(12-10-25)19(21-22-23-24-27(21)16-7-5-6-8-16)15-13-17(28-2)20(30-4)18(14-15)29-3;/h13-14,16,19H,5-12H2,1-4H3;1H
InChIKeyPAFDXZSDAUGFHS-UHFFFAOYSA-N
XLogP2.57
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride (CID 6603089) is 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride is COc1cc(C(c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is PAFDXZSDAUGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.ClH/c1-25-9-11-26(12-10-25)19(21-22-23-24-27(21)16-7-5-6-8-16)15-13-17(28-2)20(30-4)18(14-15)29-3;/h13-14,16,19H,5-12H2,1-4H3;1H.
What are the key properties of 1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride?
1-[(1-cyclopentyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 452.99 g/mol, XLogP of 2.57, 7 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)-(3,4,5-trimethoxyphenyl)methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).