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

C24H21NO3 — CID 10429298

IUPAC2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO3/c26-23(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)25-16-20-14-8-7-13-19(20)15-21(25)24(27)28/h1-14,21-22H,15-16H2,(H,27,28)
InChIKeyNKSPYRPIQFVDAL-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.86
Rot. Bonds4

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

2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10429298) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10429298
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO3/c26-23(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)25-16-20-14-8-7-13-19(20)15-21(25)24(27)28/h1-14,21-22H,15-16H2,(H,27,28)
InChIKeyNKSPYRPIQFVDAL-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10429298) is 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NKSPYRPIQFVDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c26-23(22(17-9-3-1-4-10-17)18-11-5-2-6-12-18)25-16-20-14-8-7-13-19(20)15-21(25)24(27)28/h1-14,21-22H,15-16H2,(H,27,28).
What are the key properties of 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10429298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).