[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate

C34H36N2O7S — CID 73293040

About [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate (PubChem CID 73293040) has the molecular formula C34H36N2O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate
• PubChem CID: 73293040
• Molecular Formula: C34H36N2O7S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.22
• IUPAC Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate
• SMILES: COc1ccc(CC2c3cc(OS(=O)(=O)c4ccccc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C34H36N2O7S/c1-40-30-15-14-25(19-31(30)41-2)18-29-28-21-33(43-44(38,39)27-12-8-5-9-13-27)32(42-3)20-26(28)16-17-36(29)23-34(37)35-22-24-10-6-4-7-11-24/h4-15,19-21,29H,16-18,22-23H2,1-3H3,(H,35,37)
• InChIKey: XBBCRXAWUZYFGY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate?

The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate (CID 73293040) is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate.

What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate?

The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate is COc1ccc(CC2c3cc(OS(=O)(=O)c4ccccc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.

What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate?

The InChIKey is XBBCRXAWUZYFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O7S/c1-40-30-15-14-25(19-31(30)41-2)18-29-28-21-33(43-44(38,39)27-12-8-5-9-13-27)32(42-3)20-26(28)16-17-36(29)23-34(37)35-22-24-10-6-4-7-11-24/h4-15,19-21,29H,16-18,22-23H2,1-3H3,(H,35,37).

What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate?

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate has a molecular weight of 616.74 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] benzenesulfonate is sourced from PubChem (CID 73293040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).