(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

C22H23N3O3S — CID 9463879

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(SC)n1-c1ccccc1)CC2
InChIInChI=1S/C22H23N3O3S/c1-27-19-11-15-9-10-24(14-16(15)12-20(19)28-2)21(26)18-13-23-22(29-3)25(18)17-7-5-4-6-8-17/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyIHUBUIPBIJTVFY-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.81
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (PubChem CID 9463879) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
PubChem CID9463879
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(SC)n1-c1ccccc1)CC2
InChIInChI=1S/C22H23N3O3S/c1-27-19-11-15-9-10-24(14-16(15)12-20(19)28-2)21(26)18-13-23-22(29-3)25(18)17-7-5-4-6-8-17/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyIHUBUIPBIJTVFY-UHFFFAOYSA-N
XLogP3.81
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (CID 9463879) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cnc(SC)n1-c1ccccc1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The InChIKey is IHUBUIPBIJTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-19-11-15-9-10-24(14-16(15)12-20(19)28-2)21(26)18-13-23-22(29-3)25(18)17-7-5-4-6-8-17/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone has a molecular weight of 409.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is sourced from PubChem (CID 9463879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).