6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C24H33ClN2O4S — CID 67100176

IUPAC6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CC1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC2.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-18-4-6-22(7-5-18)31(27,28)26-12-8-19(9-13-26)16-25-11-10-20-14-23(29-2)24(30-3)15-21(20)17-25;/h4-7,14-15,19H,8-13,16-17H2,1-3H3;1H
InChIKeyHUAZZQZOCFUYHK-UHFFFAOYSA-N
MW481.06 g/mol
LogP3.89
Rot. Bonds6

About 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67100176) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID67100176
Molecular FormulaC24H33ClN2O4S
Molecular Weight481.06 g/mol
Exact Mass480.18
IUPAC Name6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CC1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC2.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-18-4-6-22(7-5-18)31(27,28)26-12-8-19(9-13-26)16-25-11-10-20-14-23(29-2)24(30-3)15-21(20)17-25;/h4-7,14-15,19H,8-13,16-17H2,1-3H3;1H
InChIKeyHUAZZQZOCFUYHK-UHFFFAOYSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.06
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67099602
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677214
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 67100176) is 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)CN(CC1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC2.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is HUAZZQZOCFUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.ClH/c1-18-4-6-22(7-5-18)31(27,28)26-12-8-19(9-13-26)16-25-11-10-20-14-23(29-2)24(30-3)15-21(20)17-25;/h4-7,14-15,19H,8-13,16-17H2,1-3H3;1H.
What are the key properties of 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 481.06 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 67100176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).