4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole

C26H26N2O3S — CID 71061793

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole
SMILESCOc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1
InChIInChI=1S/C26H26N2O3S/c1-29-23-7-6-17-10-20(5-4-18(17)11-23)26-27-22(16-32-26)15-28-9-8-19-12-24(30-2)25(31-3)13-21(19)14-28/h4-7,10-13,16H,8-9,14-15H2,1-3H3
InChIKeyOGLKJXIUGJVUHN-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.55
Rot. Bonds6

About 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole (PubChem CID 71061793) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole
PubChem CID71061793
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole
SMILESCOc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1
InChIInChI=1S/C26H26N2O3S/c1-29-23-7-6-17-10-20(5-4-18(17)11-23)26-27-22(16-32-26)15-28-9-8-19-12-24(30-2)25(31-3)13-21(19)14-28/h4-7,10-13,16H,8-9,14-15H2,1-3H3
InChIKeyOGLKJXIUGJVUHN-UHFFFAOYSA-N
XLogP5.55
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole (CID 71061793) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole is COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole?
The InChIKey is OGLKJXIUGJVUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-29-23-7-6-17-10-20(5-4-18(17)11-23)26-27-22(16-32-26)15-28-9-8-19-12-24(30-2)25(31-3)13-21(19)14-28/h4-7,10-13,16H,8-9,14-15H2,1-3H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole has a molecular weight of 446.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)-1,3-thiazole is sourced from PubChem (CID 71061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).