7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C57H74N2O16 — CID 10056923

About 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 10056923) has the molecular formula C57H74N2O16 and a molecular weight of 1043.22 g/mol. Its IUPAC name is 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

• Compound Name: 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
• PubChem CID: 10056923
• Molecular Formula: C57H74N2O16
• Molecular Weight: 1043.22 g/mol
• Exact Mass: 1042.50
• IUPAC Name: 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(OC(C)=O)C(=O)OCCCCCCCOC(=O)C(CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC
• InChI: InChI=1S/C57H74N2O16/c1-36(60)74-54(34-58-22-20-40-30-50(68-7)52(70-9)32-42(40)44(58)26-38-16-18-46(64-3)48(28-38)66-5)56(62)72-24-14-12-11-13-15-25-73-57(63)55(75-37(2)61)35-59-23-21-41-31-51(69-8)53(71-10)33-43(41)45(59)27-39-17-19-47(65-4)49(29-39)67-6/h16-19,28-33,44-45,54-55H,11-15,20-27,34-35H2,1-10H3
• InChIKey: HKSJTPPFDSXKTA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 185.52 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.22
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The IUPAC name of 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 10056923) is 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

What is the SMILES notation for 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The canonical SMILES for 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(OC(C)=O)C(=O)OCCCCCCCOC(=O)C(CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC.

What is the InChIKey of 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

The InChIKey is HKSJTPPFDSXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N2O16/c1-36(60)74-54(34-58-22-20-40-30-50(68-7)52(70-9)32-42(40)44(58)26-38-16-18-46(64-3)48(28-38)66-5)56(62)72-24-14-12-11-13-15-25-73-57(63)55(75-37(2)61)35-59-23-21-41-31-51(69-8)53(71-10)33-43(41)45(59)27-39-17-19-47(65-4)49(29-39)67-6/h16-19,28-33,44-45,54-55H,11-15,20-27,34-35H2,1-10H3.

What are the key properties of 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?

7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 1043.22 g/mol, XLogP of 7.64, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 10056923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).