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

C35H38N2O7S — CID 73293041

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

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate (PubChem CID 73293041) has the molecular formula C35H38N2O7S and a molecular weight of 630.76 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] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate
• PubChem CID: 73293041
• Molecular Formula: C35H38N2O7S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.24
• IUPAC Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate
• SMILES: COc1ccc(CC2c3cc(OS(=O)(=O)c4ccc(C)cc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C35H38N2O7S/c1-24-10-13-28(14-11-24)45(39,40)44-34-21-29-27(20-33(34)43-4)16-17-37(23-35(38)36-22-25-8-6-5-7-9-25)30(29)18-26-12-15-31(41-2)32(19-26)42-3/h5-15,19-21,30H,16-18,22-23H2,1-4H3,(H,36,38)
• InChIKey: ONPXTVOELALULH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.25
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] 4-methylbenzenesulfonate?

The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate (CID 73293041) is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate.

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] 4-methylbenzenesulfonate?

The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate is COc1ccc(CC2c3cc(OS(=O)(=O)c4ccc(C)cc4)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] 4-methylbenzenesulfonate?

The InChIKey is ONPXTVOELALULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O7S/c1-24-10-13-28(14-11-24)45(39,40)44-34-21-29-27(20-33(34)43-4)16-17-37(23-35(38)36-22-25-8-6-5-7-9-25)30(29)18-26-12-15-31(41-2)32(19-26)42-3/h5-15,19-21,30H,16-18,22-23H2,1-4H3,(H,36,38).

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] 4-methylbenzenesulfonate?

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 4-methylbenzenesulfonate has a molecular weight of 630.76 g/mol, XLogP of 5.25, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 73293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).