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

C32H29NO4 — CID 10368357

IUPAC2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C32H29NO4/c1-37-27-17-15-22(16-18-27)19-25-13-8-14-26-21-33(29(32(35)36)20-28(25)26)31(34)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,29-30H,19-21H2,1H3,(H,35,36)
InChIKeyWQXLMVOGAAPBID-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.46
Rot. Bonds7

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

2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10368357) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10368357
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C32H29NO4/c1-37-27-17-15-22(16-18-27)19-25-13-8-14-26-21-33(29(32(35)36)20-28(25)26)31(34)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,29-30H,19-21H2,1H3,(H,35,36)
InChIKeyWQXLMVOGAAPBID-UHFFFAOYSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.46
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-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10368357) is 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WQXLMVOGAAPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-37-27-17-15-22(16-18-27)19-25-13-8-14-26-21-33(29(32(35)36)20-28(25)26)31(34)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,29-30H,19-21H2,1H3,(H,35,36).
What are the key properties of 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 5.46, 7 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)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10368357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).