6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

C19H23NO5S — CID 3726602

IUPAC6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-17-12-19(25-4)18(24-3)11-14(17)9-10-20(13)26(21,22)16-7-5-15(23-2)6-8-16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyKRYGJGYKZQERNL-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.02
Rot. Bonds5

About 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 3726602) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID3726602
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-17-12-19(25-4)18(24-3)11-14(17)9-10-20(13)26(21,22)16-7-5-15(23-2)6-8-16/h5-8,11-13H,9-10H2,1-4H3
InChIKeyKRYGJGYKZQERNL-UHFFFAOYSA-N
XLogP3.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711506
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline (CID 3726602) is 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2C)cc1.
What is the InChIKey of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KRYGJGYKZQERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-17-12-19(25-4)18(24-3)11-14(17)9-10-20(13)26(21,22)16-7-5-15(23-2)6-8-16/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3726602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).