bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate

C50H48N2O8 — CID 69307332

IUPACbis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)(OC(=O)C(=O)OC1(Cc3ccc(-c4ccccc4)cc3)NCCc3cc(OC)c(OC)cc31)NCC2
InChIInChI=1S/C50H48N2O8/c1-55-43-27-39-23-25-51-49(41(39)29-45(43)57-3,31-33-15-19-37(20-16-33)35-11-7-5-8-12-35)59-47(53)48(54)60-50(32-34-17-21-38(22-18-34)36-13-9-6-10-14-36)42-30-46(58-4)44(56-2)28-40(42)24-26-52-50/h5-22,27-30,51-52H,23-26,31-32H2,1-4H3
InChIKeyVGNGWMUDFYLHOK-UHFFFAOYSA-N
MW804.94 g/mol
LogP7.92
Rot. Bonds12

About bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate

bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate (PubChem CID 69307332) has the molecular formula C50H48N2O8 and a molecular weight of 804.94 g/mol. Its IUPAC name is bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate.

Molecular Properties

Compound Namebis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
PubChem CID69307332
Molecular FormulaC50H48N2O8
Molecular Weight804.94 g/mol
Exact Mass804.34
IUPAC Namebis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)(OC(=O)C(=O)OC1(Cc3ccc(-c4ccccc4)cc3)NCCc3cc(OC)c(OC)cc31)NCC2
InChIInChI=1S/C50H48N2O8/c1-55-43-27-39-23-25-51-49(41(39)29-45(43)57-3,31-33-15-19-37(20-16-33)35-11-7-5-8-12-35)59-47(53)48(54)60-50(32-34-17-21-38(22-18-34)36-13-9-6-10-14-36)42-30-46(58-4)44(56-2)28-40(42)24-26-52-50/h5-22,27-30,51-52H,23-26,31-32H2,1-4H3
InChIKeyVGNGWMUDFYLHOK-UHFFFAOYSA-N
XLogP7.92
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The IUPAC name of bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate (CID 69307332) is bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate.
What is the SMILES notation for bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The canonical SMILES for bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate is COc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)(OC(=O)C(=O)OC1(Cc3ccc(-c4ccccc4)cc3)NCCc3cc(OC)c(OC)cc31)NCC2.
What is the InChIKey of bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
The InChIKey is VGNGWMUDFYLHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O8/c1-55-43-27-39-23-25-51-49(41(39)29-45(43)57-3,31-33-15-19-37(20-16-33)35-11-7-5-8-12-35)59-47(53)48(54)60-50(32-34-17-21-38(22-18-34)36-13-9-6-10-14-36)42-30-46(58-4)44(56-2)28-40(42)24-26-52-50/h5-22,27-30,51-52H,23-26,31-32H2,1-4H3.
What are the key properties of bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate?
bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate has a molecular weight of 804.94 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate is sourced from PubChem (CID 69307332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).