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

C25H27NO5S — CID 101411510

IUPAC6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-17-5-11-21(12-6-17)32(27,28)26-14-13-19-15-23(30-3)24(31-4)16-22(19)25(26)18-7-9-20(29-2)10-8-18/h5-12,15-16,25H,13-14H2,1-4H3
InChIKeyLBSVQPPIKBMTSL-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.36
Rot. Bonds6

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

6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 101411510) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID101411510
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-17-5-11-21(12-6-17)32(27,28)26-14-13-19-15-23(30-3)24(31-4)16-22(19)25(26)18-7-9-20(29-2)10-8-18/h5-12,15-16,25H,13-14H2,1-4H3
InChIKeyLBSVQPPIKBMTSL-UHFFFAOYSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
1-(4-aminophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 44574250
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374
4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
CID 40844482
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 2529792
5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 101411514

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 101411510) is 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LBSVQPPIKBMTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-17-5-11-21(12-6-17)32(27,28)26-14-13-19-15-23(30-3)24(31-4)16-22(19)25(26)18-7-9-20(29-2)10-8-18/h5-12,15-16,25H,13-14H2,1-4H3.
What are the key properties of 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 453.56 g/mol, XLogP of 4.36, 6 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-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 101411510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).