3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole

C19H21N3O3S — CID 86911859

IUPAC3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1noc(C)n1)CC2
InChIInChI=1S/C19H21N3O3S/c1-12-20-18(21-25-12)11-22-7-6-13-9-15(23-2)16(24-3)10-14(13)19(22)17-5-4-8-26-17/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyYCXONDDPAQCTSK-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.60
Rot. Bonds5

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

3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 86911859) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID86911859
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1noc(C)n1)CC2
InChIInChI=1S/C19H21N3O3S/c1-12-20-18(21-25-12)11-22-7-6-13-9-15(23-2)16(24-3)10-14(13)19(22)17-5-4-8-26-17/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyYCXONDDPAQCTSK-UHFFFAOYSA-N
XLogP3.60
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 9453722
6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 30282239
2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 87013478
7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42893888
5-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
6,7-dimethoxy-2-[(2-methyloxan-4-yl)methyl]-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 102561193
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41134859
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
1-[2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]imidazolidin-2-one
CID 9288707

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole (CID 86911859) is 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole is COc1cc2c(cc1OC)C(c1cccs1)N(Cc1noc(C)n1)CC2.
What is the InChIKey of 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is YCXONDDPAQCTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-20-18(21-25-12)11-22-7-6-13-9-15(23-2)16(24-3)10-14(13)19(22)17-5-4-8-26-17/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole?
3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 371.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 86911859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).