2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C26H27N5O2 — CID 1433685

IUPAC2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C26H27N5O2/c1-32-23-13-12-21(16-24(23)33-2)25(30-15-14-20-10-6-7-11-22(20)18-30)26-27-28-29-31(26)17-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-/m0/s1
InChIKeyDTUGKIKZMXZHQH-VWLOTQADSA-N
MW441.54 g/mol
LogP3.89
Rot. Bonds7

About 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1433685) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1433685
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C26H27N5O2/c1-32-23-13-12-21(16-24(23)33-2)25(30-15-14-20-10-6-7-11-22(20)18-30)26-27-28-29-31(26)17-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-/m0/s1
InChIKeyDTUGKIKZMXZHQH-VWLOTQADSA-N
XLogP3.89
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
CID 3201686
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 171668025
2-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201650
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433680
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
CID 171668399
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3229154
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 1433685) is 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DTUGKIKZMXZHQH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-32-23-13-12-21(16-24(23)33-2)25(30-15-14-20-10-6-7-11-22(20)18-30)26-27-28-29-31(26)17-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 441.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1433685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).