dimethyl 1-phenylisoquinoline-3,4-dicarboxylate

C19H15NO4 — CID 11858745

IUPACdimethyl 1-phenylisoquinoline-3,4-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c2ccccc2c1C(=O)OC
InChIInChI=1S/C19H15NO4/c1-23-18(21)15-13-10-6-7-11-14(13)16(12-8-4-3-5-9-12)20-17(15)19(22)24-2/h3-11H,1-2H3
InChIKeyIOBWNEMCQLYLAN-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.47
Rot. Bonds3

About dimethyl 1-phenylisoquinoline-3,4-dicarboxylate

dimethyl 1-phenylisoquinoline-3,4-dicarboxylate (PubChem CID 11858745) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is dimethyl 1-phenylisoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenylisoquinoline-3,4-dicarboxylate
PubChem CID11858745
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namedimethyl 1-phenylisoquinoline-3,4-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c2ccccc2c1C(=O)OC
InChIInChI=1S/C19H15NO4/c1-23-18(21)15-13-10-6-7-11-14(13)16(12-8-4-3-5-9-12)20-17(15)19(22)24-2/h3-11H,1-2H3
InChIKeyIOBWNEMCQLYLAN-UHFFFAOYSA-N
XLogP3.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-phenylisoquinoline-3,4-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 1-phenylisoquinoline-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-phenylisoquinoline-3,4-dicarboxylate (CID 11858745) is dimethyl 1-phenylisoquinoline-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenylisoquinoline-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-phenylisoquinoline-3,4-dicarboxylate is COC(=O)c1nc(-c2ccccc2)c2ccccc2c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenylisoquinoline-3,4-dicarboxylate?
The InChIKey is IOBWNEMCQLYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-23-18(21)15-13-10-6-7-11-14(13)16(12-8-4-3-5-9-12)20-17(15)19(22)24-2/h3-11H,1-2H3.
What are the key properties of dimethyl 1-phenylisoquinoline-3,4-dicarboxylate?
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenylisoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 11858745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).