2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C22H28ClN5O3 — CID 6602592

IUPAC2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOCCn1nnnc1C(c1cc(OC)ccc1OC)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C22H27N5O3.ClH/c1-28-13-12-27-22(23-24-25-27)21(19-14-18(29-2)8-9-20(19)30-3)26-11-10-16-6-4-5-7-17(16)15-26;/h4-9,14,21H,10-13,15H2,1-3H3;1H
InChIKeyOZJCNFPICMCJKT-UHFFFAOYSA-N
MW445.95 g/mol
LogP2.91
Rot. Bonds8

About 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 6602592) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID6602592
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOCCn1nnnc1C(c1cc(OC)ccc1OC)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C22H27N5O3.ClH/c1-28-13-12-27-22(23-24-25-27)21(19-14-18(29-2)8-9-20(19)30-3)26-11-10-16-6-4-5-7-17(16)15-26;/h4-9,14,21H,10-13,15H2,1-3H3;1H
InChIKeyOZJCNFPICMCJKT-UHFFFAOYSA-N
XLogP2.91
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-1,2,3,4-tetrahydro-isoquinoline
CID 9549627
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Cyclopentyl-4-{(2,5-dimethoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 6602686
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-ethyl-piperazine
CID 6603100
4-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methyl]-2-methoxy-phenol
CID 6603103

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 6602592) is 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is COCCn1nnnc1C(c1cc(OC)ccc1OC)N1CCc2ccccc2C1.Cl.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is OZJCNFPICMCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.ClH/c1-28-13-12-27-22(23-24-25-27)21(19-14-18(29-2)8-9-20(19)30-3)26-11-10-16-6-4-5-7-17(16)15-26;/h4-9,14,21H,10-13,15H2,1-3H3;1H.
What are the key properties of 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 6602592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).