[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C67H72F6N2O16 — CID 10102905

IUPAC[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(OC(=O)c2ccc(C(F)(F)F)cc2)C(=O)OCCCCCOC(=O)C(CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C67H72F6N2O16/c1-80-52-22-12-40(32-54(52)82-3)30-50-48-36-58(86-7)56(84-5)34-44(48)24-26-74(50)38-60(90-62(76)42-14-18-46(19-15-42)66(68,69)70)64(78)88-28-10-9-11-29-89-65(79)61(91-63(77)43-16-20-47(21-17-43)67(71,72)73)39-75-27-25-45-35-57(85-6)59(87-8)37-49(45)51(75)31-41-13-23-53(81-2)55(33-41)83-4/h12-23,32-37,50-51,60-61H,9-11,24-31,38-39H2,1-8H3
InChIKeyZUDPBSDDIRYYCO-UHFFFAOYSA-N
MW1275.30 g/mol
LogP11.48
Rot. Bonds28

About [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 10102905) has the molecular formula C67H72F6N2O16 and a molecular weight of 1275.30 g/mol. Its IUPAC name is [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID10102905
Molecular FormulaC67H72F6N2O16
Molecular Weight1275.30 g/mol
Exact Mass1274.48
IUPAC Name[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(OC(=O)c2ccc(C(F)(F)F)cc2)C(=O)OCCCCCOC(=O)C(CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C67H72F6N2O16/c1-80-52-22-12-40(32-54(52)82-3)30-50-48-36-58(86-7)56(84-5)34-44(48)24-26-74(50)38-60(90-62(76)42-14-18-46(19-15-42)66(68,69)70)64(78)88-28-10-9-11-29-89-65(79)61(91-63(77)43-16-20-47(21-17-43)67(71,72)73)39-75-27-25-45-35-57(85-6)59(87-8)37-49(45)51(75)31-41-13-23-53(81-2)55(33-41)83-4/h12-23,32-37,50-51,60-61H,9-11,24-31,38-39H2,1-8H3
InChIKeyZUDPBSDDIRYYCO-UHFFFAOYSA-N
XLogP11.48
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.30
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

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
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
[1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide
CID 10329140
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 160889405
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
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
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769
[1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 10351506
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 10102905) is [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(OC(=O)c2ccc(C(F)(F)F)cc2)C(=O)OCCCCCOC(=O)C(CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZUDPBSDDIRYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72F6N2O16/c1-80-52-22-12-40(32-54(52)82-3)30-50-48-36-58(86-7)56(84-5)34-44(48)24-26-74(50)38-60(90-62(76)42-14-18-46(19-15-42)66(68,69)70)64(78)88-28-10-9-11-29-89-65(79)61(91-63(77)43-16-20-47(21-17-43)67(71,72)73)39-75-27-25-45-35-57(85-6)59(87-8)37-49(45)51(75)31-41-13-23-53(81-2)55(33-41)83-4/h12-23,32-37,50-51,60-61H,9-11,24-31,38-39H2,1-8H3.
What are the key properties of [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 1275.30 g/mol, XLogP of 11.48, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-[5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]oxypentoxy]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 10102905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).