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

C25H23NO3 — CID 11740800

IUPAC2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C25H23NO3/c1-17-9-8-14-20-16-26(22(25(28)29)15-21(17)20)24(27)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-14,22-23H,15-16H2,1H3,(H,28,29)
InChIKeyVNRNPNJJEINOAI-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.17
Rot. Bonds4

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

2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11740800) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID11740800
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C25H23NO3/c1-17-9-8-14-20-16-26(22(25(28)29)15-21(17)20)24(27)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-14,22-23H,15-16H2,1H3,(H,28,29)
InChIKeyVNRNPNJJEINOAI-UHFFFAOYSA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.17
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)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11740800) is 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VNRNPNJJEINOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17-9-8-14-20-16-26(22(25(28)29)15-21(17)20)24(27)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-14,22-23H,15-16H2,1H3,(H,28,29).
What are the key properties of 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 4.17, 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)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11740800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).