bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate

C38H38N2O6 — CID 70596178

IUPACbis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate
SMILESCOc1ccc2c(c1-c1ccccc1)C(OC(=O)/C=C\C(=O)OC1c3c(ccc(OC)c3-c3ccccc3)CCN1C)N(C)CC2
InChIInChI=1S/C38H38N2O6/c1-39-23-21-27-15-17-29(43-3)33(25-11-7-5-8-12-25)35(27)37(39)45-31(41)19-20-32(42)46-38-36-28(22-24-40(38)2)16-18-30(44-4)34(36)26-13-9-6-10-14-26/h5-20,37-38H,21-24H2,1-4H3/b20-19-
InChIKeyJINFGUPFSLSYFD-VXPUYCOJSA-N
MW618.73 g/mol
LogP6.35
Rot. Bonds8

About bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate

bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate (PubChem CID 70596178) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate
PubChem CID70596178
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Namebis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate
SMILESCOc1ccc2c(c1-c1ccccc1)C(OC(=O)/C=C\C(=O)OC1c3c(ccc(OC)c3-c3ccccc3)CCN1C)N(C)CC2
InChIInChI=1S/C38H38N2O6/c1-39-23-21-27-15-17-29(43-3)33(25-11-7-5-8-12-25)35(27)37(39)45-31(41)19-20-32(42)46-38-36-28(22-24-40(38)2)16-18-30(44-4)34(36)26-13-9-6-10-14-26/h5-20,37-38H,21-24H2,1-4H3/b20-19-
InChIKeyJINFGUPFSLSYFD-VXPUYCOJSA-N
XLogP6.35
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate (CID 70596178) is bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate is COc1ccc2c(c1-c1ccccc1)C(OC(=O)/C=C\C(=O)OC1c3c(ccc(OC)c3-c3ccccc3)CCN1C)N(C)CC2.
What is the InChIKey of bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate?
The InChIKey is JINFGUPFSLSYFD-VXPUYCOJSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-39-23-21-27-15-17-29(43-3)33(25-11-7-5-8-12-25)35(27)37(39)45-31(41)19-20-32(42)46-38-36-28(22-24-40(38)2)16-18-30(44-4)34(36)26-13-9-6-10-14-26/h5-20,37-38H,21-24H2,1-4H3/b20-19-.
What are the key properties of bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate?
bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate has a molecular weight of 618.73 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methoxy-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinolin-1-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 70596178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).