3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one

C20H21N3O4 — CID 166243419

IUPAC3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2cccc3c2CCNC3)cc1OC
InChIInChI=1S/C20H21N3O4/c1-25-17-7-6-13(10-18(17)26-2)19-22-27-20(24)23(19)12-15-5-3-4-14-11-21-9-8-16(14)15/h3-7,10,21H,8-9,11-12H2,1-2H3
InChIKeyVQDIXSYPDHFIPK-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.21
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one

3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 166243419) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID166243419
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2cccc3c2CCNC3)cc1OC
InChIInChI=1S/C20H21N3O4/c1-25-17-7-6-13(10-18(17)26-2)19-22-27-20(24)23(19)12-15-5-3-4-14-11-21-9-8-16(14)15/h3-7,10,21H,8-9,11-12H2,1-2H3
InChIKeyVQDIXSYPDHFIPK-UHFFFAOYSA-N
XLogP2.21
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one (CID 166243419) is 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one is COc1ccc(-c2noc(=O)n2Cc2cccc3c2CCNC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is VQDIXSYPDHFIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-25-17-7-6-13(10-18(17)26-2)19-22-27-20(24)23(19)12-15-5-3-4-14-11-21-9-8-16(14)15/h3-7,10,21H,8-9,11-12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 367.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166243419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).