[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

C20H31ClN6O2 — CID 6603076

IUPAC[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-15(2)14-17(19-21-22-23-26(19)16-6-3-4-7-16)24-9-11-25(12-10-24)20(27)18-8-5-13-28-18;/h5,8,13,15-17H,3-4,6-7,9-12,14H2,1-2H3;1H
InChIKeyUUIVHXHNUPXEHE-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.35
Rot. Bonds6

About [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 6603076) has the molecular formula C20H31ClN6O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID6603076
Molecular FormulaC20H31ClN6O2
Molecular Weight422.96 g/mol
Exact Mass422.22
IUPAC Name[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-15(2)14-17(19-21-22-23-26(19)16-6-3-4-7-16)24-9-11-25(12-10-24)20(27)18-8-5-13-28-18;/h5,8,13,15-17H,3-4,6-7,9-12,14H2,1-2H3;1H
InChIKeyUUIVHXHNUPXEHE-UHFFFAOYSA-N
XLogP3.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 6603076) is [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is CC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl.
What is the InChIKey of [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is UUIVHXHNUPXEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.ClH/c1-15(2)14-17(19-21-22-23-26(19)16-6-3-4-7-16)24-9-11-25(12-10-24)20(27)18-8-5-13-28-18;/h5,8,13,15-17H,3-4,6-7,9-12,14H2,1-2H3;1H.
What are the key properties of [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 6603076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).