9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C44H62N2O9 — CID 10771431

About 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 10771431) has the molecular formula C44H62N2O9 and a molecular weight of 762.98 g/mol. Its IUPAC name is 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

• Compound Name: 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
• PubChem CID: 10771431
• Molecular Formula: C44H62N2O9
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.45
• IUPAC Name: 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCCCCCCCOC(=O)CCN2CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC
• InChI: InChI=1S/C44H62N2O9/c1-48-37-16-15-31(26-38(37)49-2)25-36-35-29-40(51-4)39(50-3)27-32(35)17-23-46(36)20-13-11-9-8-10-12-14-24-55-42(47)19-22-45-21-18-34-33(30-45)28-41(52-5)44(54-7)43(34)53-6/h15-16,26-29,36H,8-14,17-25,30H2,1-7H3/t36-/m1/s1
• InChIKey: ZLYSJYQQKVCGJQ-PSXMRANNSA-N
• XLogP: 7.61
• TPSA: 97.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?

The IUPAC name of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 10771431) is 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

What is the SMILES notation for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?

The canonical SMILES for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCCCCCCCOC(=O)CCN2CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC.

What is the InChIKey of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?

The InChIKey is ZLYSJYQQKVCGJQ-PSXMRANNSA-N. The full InChI is InChI=1S/C44H62N2O9/c1-48-37-16-15-31(26-38(37)49-2)25-36-35-29-40(51-4)39(50-3)27-32(35)17-23-46(36)20-13-11-9-8-10-12-14-24-55-42(47)19-22-45-21-18-34-33(30-45)28-41(52-5)44(54-7)43(34)53-6/h15-16,26-29,36H,8-14,17-25,30H2,1-7H3/t36-/m1/s1.

What are the key properties of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?

9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 762.98 g/mol, XLogP of 7.61, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 10771431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).