bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate

C82H88N2O20 — CID 87437882

IUPACbis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
SMILESCOc1ccc(C[C@]2(OC(=O)C(=O)O[C@@]3(Cc4ccc(OC)c(OC)c4)NCCc4cc(CC(C=O)(OC)OCc5ccccc5)c(CC(C=O)(OC)OCc5ccccc5)cc43)NCCc3cc(CC(C=O)(OC)OCc4ccccc4)c(CC(C=O)(OC)OCc4ccccc4)cc32)cc1OC
InChIInChI=1S/C82H88N2O20/c1-91-71-31-29-61(37-73(71)93-3)43-81(69-41-67(47-79(55-87,97-7)101-51-59-25-17-11-18-26-59)65(39-63(69)33-35-83-81)45-77(53-85,95-5)99-49-57-21-13-9-14-22-57)103-75(89)76(90)104-82(44-62-30-32-72(92-2)74(38-62)94-4)70-42-68(48-80(56-88,98-8)102-52-60-27-19-12-20-28-60)66(40-64(70)34-36-84-82)46-78(54-86,96-6)100-50-58-23-15-10-16-24-58/h9-32,37-42,53-56,83-84H,33-36,43-52H2,1-8H3/t77?,78?,79?,80?,81-,82-/m1/s1
InChIKeyKEBXQDXTFPUNER-UUYRVDEFSA-N
MW1421.60 g/mol
LogP9.79
Rot. Bonds38

About bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate

bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate (PubChem CID 87437882) has the molecular formula C82H88N2O20 and a molecular weight of 1421.60 g/mol. Its IUPAC name is bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate.

Molecular Properties

Compound Namebis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
PubChem CID87437882
Molecular FormulaC82H88N2O20
Molecular Weight1421.60 g/mol
Exact Mass1420.59
IUPAC Namebis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
SMILESCOc1ccc(C[C@]2(OC(=O)C(=O)O[C@@]3(Cc4ccc(OC)c(OC)c4)NCCc4cc(CC(C=O)(OC)OCc5ccccc5)c(CC(C=O)(OC)OCc5ccccc5)cc43)NCCc3cc(CC(C=O)(OC)OCc4ccccc4)c(CC(C=O)(OC)OCc4ccccc4)cc32)cc1OC
InChIInChI=1S/C82H88N2O20/c1-91-71-31-29-61(37-73(71)93-3)43-81(69-41-67(47-79(55-87,97-7)101-51-59-25-17-11-18-26-59)65(39-63(69)33-35-83-81)45-77(53-85,95-5)99-49-57-21-13-9-14-22-57)103-75(89)76(90)104-82(44-62-30-32-72(92-2)74(38-62)94-4)70-42-68(48-80(56-88,98-8)102-52-60-27-19-12-20-28-60)66(40-64(70)34-36-84-82)46-78(54-86,96-6)100-50-58-23-15-10-16-24-58/h9-32,37-42,53-56,83-84H,33-36,43-52H2,1-8H3/t77?,78?,79?,80?,81-,82-/m1/s1
InChIKeyKEBXQDXTFPUNER-UUYRVDEFSA-N
XLogP9.79
TPSA255.70 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.60
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate with MolForge

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Related Compounds

bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
CID 69307332
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
CID 68782874
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 7055190
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
CID 2752386
N-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3-dimethylcyclobutyl]formamide
CID 135313669
2,2-dimethoxy-3-phenylpropanal
CID 12836204
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)acetamide
CID 11076321
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
CID 91552945
4-(methoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120618412
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The IUPAC name of bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate (CID 87437882) is bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate.
What is the SMILES notation for bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The canonical SMILES for bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate is COc1ccc(C[C@]2(OC(=O)C(=O)O[C@@]3(Cc4ccc(OC)c(OC)c4)NCCc4cc(CC(C=O)(OC)OCc5ccccc5)c(CC(C=O)(OC)OCc5ccccc5)cc43)NCCc3cc(CC(C=O)(OC)OCc4ccccc4)c(CC(C=O)(OC)OCc4ccccc4)cc32)cc1OC.
What is the InChIKey of bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The InChIKey is KEBXQDXTFPUNER-UUYRVDEFSA-N. The full InChI is InChI=1S/C82H88N2O20/c1-91-71-31-29-61(37-73(71)93-3)43-81(69-41-67(47-79(55-87,97-7)101-51-59-25-17-11-18-26-59)65(39-63(69)33-35-83-81)45-77(53-85,95-5)99-49-57-21-13-9-14-22-57)103-75(89)76(90)104-82(44-62-30-32-72(92-2)74(38-62)94-4)70-42-68(48-80(56-88,98-8)102-52-60-27-19-12-20-28-60)66(40-64(70)34-36-84-82)46-78(54-86,96-6)100-50-58-23-15-10-16-24-58/h9-32,37-42,53-56,83-84H,33-36,43-52H2,1-8H3/t77?,78?,79?,80?,81-,82-/m1/s1.
What are the key properties of bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate has a molecular weight of 1421.60 g/mol, XLogP of 9.79, 38 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-bis(2-methoxy-3-oxo-2-phenylmethoxypropyl)-3,4-dihydro-2H-isoquinolin-1-yl] oxalate is sourced from PubChem (CID 87437882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).