1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride

C22H29ClN6O — CID 6603324

IUPAC1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
SMILESCl.c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C22H28N6O.ClH/c1-2-7-18(8-3-1)21(22-23-24-25-28(22)17-20-11-6-16-29-20)27-14-12-26(13-15-27)19-9-4-5-10-19;/h1-3,6-8,11,16,19,21H,4-5,9-10,12-15,17H2;1H
InChIKeyYVUAEGDTNQUUKK-UHFFFAOYSA-N
MW428.97 g/mol
LogP3.39
Rot. Bonds6

About 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride

1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride (PubChem CID 6603324) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
PubChem CID6603324
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
SMILESCl.c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C22H28N6O.ClH/c1-2-7-18(8-3-1)21(22-23-24-25-28(22)17-20-11-6-16-29-20)27-14-12-26(13-15-27)19-9-4-5-10-19;/h1-3,6-8,11,16,19,21H,4-5,9-10,12-15,17H2;1H
InChIKeyYVUAEGDTNQUUKK-UHFFFAOYSA-N
XLogP3.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride (CID 6603324) is 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride is Cl.c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The InChIKey is YVUAEGDTNQUUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.ClH/c1-2-7-18(8-3-1)21(22-23-24-25-28(22)17-20-11-6-16-29-20)27-14-12-26(13-15-27)19-9-4-5-10-19;/h1-3,6-8,11,16,19,21H,4-5,9-10,12-15,17H2;1H.
What are the key properties of 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride has a molecular weight of 428.97 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 6603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).