[2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol

C36H46N2O6S — CID 90179800

About [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol

[2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol (PubChem CID 90179800) has the molecular formula C36H46N2O6S and a molecular weight of 634.84 g/mol. Its IUPAC name is [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol.

Molecular Properties

• Compound Name: [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol
• PubChem CID: 90179800
• Molecular Formula: C36H46N2O6S
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.31
• IUPAC Name: [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol
• SMILES: CCC1CN2CCc3cc(CO)c(CO)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H46N2O6S/c1-5-24-20-37-12-10-25-14-28(21-39)29(22-40)15-31(25)33(37)16-27(24)17-34-32-19-36(44-4)35(43-3)18-26(32)11-13-38(34)45(41,42)30-8-6-23(2)7-9-30/h6-9,14-15,18-19,24,27,33-34,39-40H,5,10-13,16-17,20-22H2,1-4H3
• InChIKey: FPFPZVZZDCGIRU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol?

The IUPAC name of [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol (CID 90179800) is [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol.

What is the SMILES notation for [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol?

The canonical SMILES for [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol is CCC1CN2CCc3cc(CO)c(CO)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol?

The InChIKey is FPFPZVZZDCGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6S/c1-5-24-20-37-12-10-25-14-28(21-39)29(22-40)15-31(25)33(37)16-27(24)17-34-32-19-36(44-4)35(43-3)18-26(32)11-13-38(34)45(41,42)30-8-6-23(2)7-9-30/h6-9,14-15,18-19,24,27,33-34,39-40H,5,10-13,16-17,20-22H2,1-4H3.

What are the key properties of [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol?

[2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol has a molecular weight of 634.84 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol is sourced from PubChem (CID 90179800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).