2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C31H27NO4 — CID 10435148

IUPAC2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C31H27NO4/c1-36-25-17-15-21(16-18-25)26-14-8-13-24-20-32(28(31(34)35)19-27(24)26)30(33)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,28-29H,19-20H2,1H3,(H,34,35)
InChIKeyVQNSWFXNJVENQW-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.53
Rot. Bonds6

About 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10435148) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10435148
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C31H27NO4/c1-36-25-17-15-21(16-18-25)26-14-8-13-24-20-32(28(31(34)35)19-27(24)26)30(33)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,28-29H,19-20H2,1H3,(H,34,35)
InChIKeyVQNSWFXNJVENQW-UHFFFAOYSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 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 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10435148) is 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VQNSWFXNJVENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-36-25-17-15-21(16-18-25)26-14-8-13-24-20-32(28(31(34)35)19-27(24)26)30(33)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,28-29H,19-20H2,1H3,(H,34,35).
What are the key properties of 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-5-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10435148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).