6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C12H17NO4S — CID 780358

IUPAC6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H17NO4S/c1-16-11-6-9-4-5-13(18(3,14)15)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3
InChIKeyZYLRGOJVBAJLFQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.02
Rot. Bonds3

About 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 780358) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID780358
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C12H17NO4S/c1-16-11-6-9-4-5-13(18(3,14)15)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3
InChIKeyZYLRGOJVBAJLFQ-UHFFFAOYSA-N
XLogP1.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Laudanosine
CID 73397
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
(+-)-Laudanosine
CID 15548
6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 15623
Salsolidine
CID 164752
Csh 068
CID 259676
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653
6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 10302
Argemonine
CID 98569
Carnegine
CID 22646
Hydrohydrastinine
CID 22301
Corypalline
CID 280225

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 780358) is 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZYLRGOJVBAJLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-11-6-9-4-5-13(18(3,14)15)8-10(9)7-12(11)17-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 271.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 780358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).