2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C48H51F3N2O13 — CID 143447335

About 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 143447335) has the molecular formula C48H51F3N2O13 and a molecular weight of 920.93 g/mol. Its IUPAC name is 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 143447335
• Molecular Formula: C48H51F3N2O13
• Molecular Weight: 920.93 g/mol
• Exact Mass: 920.33
• IUPAC Name: 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)CC(C)(C)OC(=O)N2CCc4cc(OCc5ccccc5OC(F)(F)F)ccc4[C@@H]2C(=O)OC)[C@H]3C(=O)OC)cc1
• InChI: InChI=1S/C48H51F3N2O13/c1-46(2,65-44(57)52-22-20-31-24-34(16-18-36(31)39(52)42(55)60-6)62-26-29-12-14-30(15-13-29)41(54)59-5)28-47(3,4)66-45(58)53-23-21-32-25-35(17-19-37(32)40(53)43(56)61-7)63-27-33-10-8-9-11-38(33)64-48(49,50)51/h8-19,24-25,39-40H,20-23,26-28H2,1-7H3/t39-,40-/m1/s1
• InChIKey: AOIDOFCLCCPECL-XRSDMRJBSA-N
• XLogP: 8.59
• TPSA: 165.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.93
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 143447335) is 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The canonical SMILES for 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)CC(C)(C)OC(=O)N2CCc4cc(OCc5ccccc5OC(F)(F)F)ccc4[C@@H]2C(=O)OC)[C@H]3C(=O)OC)cc1.

What is the InChIKey of 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is AOIDOFCLCCPECL-XRSDMRJBSA-N. The full InChI is InChI=1S/C48H51F3N2O13/c1-46(2,65-44(57)52-22-20-31-24-34(16-18-36(31)39(52)42(55)60-6)62-26-29-12-14-30(15-13-29)41(54)59-5)28-47(3,4)66-45(58)53-23-21-32-25-35(17-19-37(32)40(53)43(56)61-7)63-27-33-10-8-9-11-38(33)64-48(49,50)51/h8-19,24-25,39-40H,20-23,26-28H2,1-7H3/t39-,40-/m1/s1.

What are the key properties of 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 920.93 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[4-[(1R)-1-methoxycarbonyl-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,4-dimethylpentan-2-yl] 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 143447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).