4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride

C23H28ClN5O2 — CID 6603103

IUPAC4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)ccc1O.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27;/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3;1H
InChIKeyZUYOSZQSWWWONZ-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.07
Rot. Bonds5

About 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride

4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride (PubChem CID 6603103) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride
PubChem CID6603103
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride
SMILESCOc1cc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)ccc1O.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27;/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3;1H
InChIKeyZUYOSZQSWWWONZ-UHFFFAOYSA-N
XLogP4.07
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride (CID 6603103) is 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride is COc1cc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)ccc1O.Cl.
What is the InChIKey of 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride?
The InChIKey is ZUYOSZQSWWWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.ClH/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27;/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3;1H.
What are the key properties of 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride?
4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 6603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).