chempirical

Tadalafil-D3

C22H16D3N3O4CAS 960226-55-5392.43 g/mol

Open in Covalent MOL file
DDDNONOOOHN
AcetalAmideEtherLactam

Properties

Molecular formula
C22H16D3N3O4
Molar mass
392.43 g/mol
Exact mass
392.1564 Da
logP
2.21Crippen estimate
Polar surface area
74.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
960226-55-5
SMILES
[2H]C([2H])([2H])N1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
InChIKey
WOXKDUGGOYFFRN-WFMNTJQSSA-N
InChI
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1/i1D3

Weigh it out

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Work with Tadalafil-D3

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ent-tadalafil629652-72-8Enantiomer, unlabelled Tadalafil171596-29-5Unlabelled

Similar compounds

Aminotadalafil385769-84-679 % similar Nortadalafil171596-36-469 % similar Chloropretadalafil171489-59-167 % similar Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylate171596-41-147 % similar Methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride171752-68-445 % similar 3′,4′-Methylenedioxymandelic acid27738-46-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook