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

C31H27NO3 — CID 10344278

IUPAC5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO3/c33-30(29(23-13-6-2-7-14-23)24-15-8-3-9-16-24)32-21-26-18-10-17-25(19-22-11-4-1-5-12-22)27(26)20-28(32)31(34)35/h1-18,28-29H,19-21H2,(H,34,35)
InChIKeyDQQVSOQULBELQB-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.45
Rot. Bonds6

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

5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10344278) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10344278
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO3/c33-30(29(23-13-6-2-7-14-23)24-15-8-3-9-16-24)32-21-26-18-10-17-25(19-22-11-4-1-5-12-22)27(26)20-28(32)31(34)35/h1-18,28-29H,19-21H2,(H,34,35)
InChIKeyDQQVSOQULBELQB-UHFFFAOYSA-N
XLogP5.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10344278) is 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DQQVSOQULBELQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c33-30(29(23-13-6-2-7-14-23)24-15-8-3-9-16-24)32-21-26-18-10-17-25(19-22-11-4-1-5-12-22)27(26)20-28(32)31(34)35/h1-18,28-29H,19-21H2,(H,34,35).
What are the key properties of 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10344278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).