dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate

C26H27NO4 — CID 564064

IUPACdimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)CC2=C1CN(Cc1ccccc1)CC2
InChIInChI=1S/C26H27NO4/c1-30-25(28)23-21(19-11-7-4-8-12-19)15-20-13-14-27(16-18-9-5-3-6-10-18)17-22(20)24(23)26(29)31-2/h3-12,21H,13-17H2,1-2H3
InChIKeyRGEJYKCJKNWEEP-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.02
Rot. Bonds5

About dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate

dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate (PubChem CID 564064) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate
PubChem CID564064
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namedimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)CC2=C1CN(Cc1ccccc1)CC2
InChIInChI=1S/C26H27NO4/c1-30-25(28)23-21(19-11-7-4-8-12-19)15-20-13-14-27(16-18-9-5-3-6-10-18)17-22(20)24(23)26(29)31-2/h3-12,21H,13-17H2,1-2H3
InChIKeyRGEJYKCJKNWEEP-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate?
The IUPAC name of dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate (CID 564064) is dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate?
The canonical SMILES for dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)CC2=C1CN(Cc1ccccc1)CC2.
What is the InChIKey of dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate?
The InChIKey is RGEJYKCJKNWEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-25(28)23-21(19-11-7-4-8-12-19)15-20-13-14-27(16-18-9-5-3-6-10-18)17-22(20)24(23)26(29)31-2/h3-12,21H,13-17H2,1-2H3.
What are the key properties of dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate?
dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-6-phenyl-3,4,5,6-tetrahydro-1H-isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 564064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).