6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline

C20H23NO4S — CID 29077

IUPAC6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)=NCC2
InChIInChI=1S/C20H23NO4S/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20/h5-8,11-13H,9-10H2,1-4H3
InChIKeyOHHBBAUDOCJGIT-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.28
Rot. Bonds5

About 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline

6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline (PubChem CID 29077) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline
PubChem CID29077
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)=NCC2
InChIInChI=1S/C20H23NO4S/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20/h5-8,11-13H,9-10H2,1-4H3
InChIKeyOHHBBAUDOCJGIT-UHFFFAOYSA-N
XLogP3.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-((3,4-Dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
CID 22176
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
CID 622378
1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 429249
6,7-Dimethoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 872504
6,7-Dimethoxy-1-(2-phenylethyl)-3,4-dihydroisoquinoline
CID 3766962
4-(6-Methoxy-3,4-Dihydroisoquinolin-1-Yl)benzenesulfonamide
CID 56928044
1-Benzyl-6,7-dimethoxy-3,4-dihydro-isoquinoline
CID 422931
1-(3,4-Dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxyisoquinolinium chloride
CID 12317241
4-(6-Ethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
CID 57412425
4-(6-Propoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
CID 57412426
4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
CID 70682044
6,7-Isoquinolinediol, 3,4-dihydro-1-(p-(isopropylsulfonyl)phenyl)-, hydrobromide
CID 210048

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline (CID 29077) is 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)=NCC2.
What is the InChIKey of 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline?
The InChIKey is OHHBBAUDOCJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline?
6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline has a molecular weight of 373.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 29077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).