(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone

C23H24N2O5S — CID 42190643

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(COc3ccccc3SC)on1)CC2
InChIInChI=1S/C23H24N2O5S/c1-27-20-10-15-8-9-25(13-16(15)11-21(20)28-2)23(26)18-12-17(30-24-18)14-29-19-6-4-5-7-22(19)31-3/h4-7,10-12H,8-9,13-14H2,1-3H3
InChIKeyXJEUTIHWUOVROR-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.19
Rot. Bonds7

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 42190643) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID42190643
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(COc3ccccc3SC)on1)CC2
InChIInChI=1S/C23H24N2O5S/c1-27-20-10-15-8-9-25(13-16(15)11-21(20)28-2)23(26)18-12-17(30-24-18)14-29-19-6-4-5-7-22(19)31-3/h4-7,10-12H,8-9,13-14H2,1-3H3
InChIKeyXJEUTIHWUOVROR-UHFFFAOYSA-N
XLogP4.19
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(3R)-3-methylpiperidin-1-yl]-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 25379228
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200585
N-[(2-methoxyphenyl)methyl]-N-methyl-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 42595324
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-[(2S)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 42292261
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109195037
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 138808414
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (CID 42190643) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(COc3ccccc3SC)on1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is XJEUTIHWUOVROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-27-20-10-15-8-9-25(13-16(15)11-21(20)28-2)23(26)18-12-17(30-24-18)14-29-19-6-4-5-7-22(19)31-3/h4-7,10-12H,8-9,13-14H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 440.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 42190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).