2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

C28H29N3O4 — CID 177371793

IUPAC2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccccc4OC)o3)cc1)CC2
InChIInChI=1S/C28H29N3O4/c1-32-24-7-5-4-6-23(24)28-30-29-27(35-28)20-10-8-19(9-11-20)12-14-31-15-13-21-16-25(33-2)26(34-3)17-22(21)18-31/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyWNGGDGHHAXKFEC-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.03
Rot. Bonds8

About 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 177371793) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID177371793
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccccc4OC)o3)cc1)CC2
InChIInChI=1S/C28H29N3O4/c1-32-24-7-5-4-6-23(24)28-30-29-27(35-28)20-10-8-19(9-11-20)12-14-31-15-13-21-16-25(33-2)26(34-3)17-22(21)18-31/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyWNGGDGHHAXKFEC-UHFFFAOYSA-N
XLogP5.03
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (CID 177371793) is 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccccc4OC)o3)cc1)CC2.
What is the InChIKey of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WNGGDGHHAXKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-32-24-7-5-4-6-23(24)28-30-29-27(35-28)20-10-8-19(9-11-20)12-14-31-15-13-21-16-25(33-2)26(34-3)17-22(21)18-31/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 471.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 177371793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).