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

C32H29NO4 — CID 10413312

IUPAC2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIInChI=1S/C32H29NO4/c1-21-18-24(16-17-29(21)37-2)26-15-9-14-25-20-33(28(32(35)36)19-27(25)26)31(34)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-18,28,30H,19-20H2,1-2H3,(H,35,36)
InChIKeyHFUNGTCBEHVZMT-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.84
Rot. Bonds6

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

2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10413312) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10413312
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIInChI=1S/C32H29NO4/c1-21-18-24(16-17-29(21)37-2)26-15-9-14-25-20-33(28(32(35)36)19-27(25)26)31(34)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-18,28,30H,19-20H2,1-2H3,(H,35,36)
InChIKeyHFUNGTCBEHVZMT-UHFFFAOYSA-N
XLogP5.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10413312) is 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HFUNGTCBEHVZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-21-18-24(16-17-29(21)37-2)26-15-9-14-25-20-33(28(32(35)36)19-27(25)26)31(34)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-18,28,30H,19-20H2,1-2H3,(H,35,36).
What are the key properties of 2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 5.84, 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-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10413312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).