2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate

C32H33N3O11S — CID 56679116

About 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (PubChem CID 56679116) has the molecular formula C32H33N3O11S and a molecular weight of 667.69 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
• PubChem CID: 56679116
• Molecular Formula: C32H33N3O11S
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.18
• IUPAC Name: 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
• SMILES: COc1cc2c(cc1OC)C(COc1ccccc1)N(C(=O)CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)CC2
• InChI: InChI=1S/C32H33N3O11S/c1-41-27-19-22-15-16-34(26(25(22)20-28(27)42-2)21-45-23-9-5-3-6-10-23)29(36)13-14-30(37)43-17-18-44-31-32(35(38)46-33-31)47(39,40)24-11-7-4-8-12-24/h3-12,19-20,26H,13-18,21H2,1-2H3
• InChIKey: QMHQMUKNPDLHNH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 170.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?

The IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (CID 56679116) is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.

What is the SMILES notation for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?

The canonical SMILES for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is COc1cc2c(cc1OC)C(COc1ccccc1)N(C(=O)CCC(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)CC2.

What is the InChIKey of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?

The InChIKey is QMHQMUKNPDLHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O11S/c1-41-27-19-22-15-16-34(26(25(22)20-28(27)42-2)21-45-23-9-5-3-6-10-23)29(36)13-14-30(37)43-17-18-44-31-32(35(38)46-33-31)47(39,40)24-11-7-4-8-12-24/h3-12,19-20,26H,13-18,21H2,1-2H3.

What are the key properties of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate has a molecular weight of 667.69 g/mol, XLogP of 3.07, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 56679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).