chempirical

(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid

C32H29NO5CAS 1316755-16-4507.59 g/mol

Open in Covalent MOL file
OOOOHNO
AlcoholAmideCarboxylic Acid

Properties

Molecular formula
C32H29NO5
Molar mass
507.59 g/mol
Exact mass
507.2046 Da
logP
5.44Crippen estimate
Polar surface area
76.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
8

Identifiers

CAS number
1316755-16-4
SMILES
COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey
GHBCIXGRCZIPNQ-MHZLTWQESA-N
InChI
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 3-Isoquinolinecarboxylic acid, 2-(2,2-diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-, (3S)-
  • Olodanrigan
  • EMA 401
  • (S)-2-(Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid

Work with (3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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