2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C31H28N2O6S — CID 90468683

IUPAC2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1S(=O)(=O)Nc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H28N2O6S/c1-39-27-18-17-23-20-33(30(34)28(21-11-5-2-6-12-21)22-13-7-3-8-14-22)26(31(35)36)19-25(23)29(27)40(37,38)32-24-15-9-4-10-16-24/h2-18,26,28,32H,19-20H2,1H3,(H,35,36)
InChIKeyQHECMBTVBQNKCS-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.67
Rot. Bonds8

About 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 90468683) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID90468683
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Name2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1S(=O)(=O)Nc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H28N2O6S/c1-39-27-18-17-23-20-33(30(34)28(21-11-5-2-6-12-21)22-13-7-3-8-14-22)26(31(35)36)19-25(23)29(27)40(37,38)32-24-15-9-4-10-16-24/h2-18,26,28,32H,19-20H2,1H3,(H,35,36)
InChIKeyQHECMBTVBQNKCS-UHFFFAOYSA-N
XLogP4.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 15230316
potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 74086341
2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67816772
(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505405
2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10318033
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58066068
(3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505393
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192
(3R)-2-[(2R)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505364
(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505370

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 90468683) is 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1S(=O)(=O)Nc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QHECMBTVBQNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-39-27-18-17-23-20-33(30(34)28(21-11-5-2-6-12-21)22-13-7-3-8-14-22)26(31(35)36)19-25(23)29(27)40(37,38)32-24-15-9-4-10-16-24/h2-18,26,28,32H,19-20H2,1H3,(H,35,36).
What are the key properties of 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 556.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 90468683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).