chempirical

Ent-tadalafil

C22H19N3O4CAS 629652-72-8389.41 g/mol

Open in Covalent MOL file
NONOOOHN
AcetalAmideEtherLactam

Properties

Molecular formula
C22H19N3O4
Molar mass
389.41 g/mol
Exact mass
389.1376 Da
logP
2.21Crippen estimate
Polar surface area
74.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
S, Sin 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
629652-72-8
SMILES
CN1CC(=O)N2[C@H](C1=O)CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
InChIKey
WOXKDUGGOYFFRN-KKSFZXQISA-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-/m0/s1

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Names and synonyms

1 names
  • Tadalafil, (6S,12aS)-

Work with Ent-tadalafil

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.

Tadalafil171596-29-5Enantiomer Tadalafil-D3960226-55-5Enantiomer, labelled

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-carboxylate171596-41-149 % 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 hydrochloride171752-68-447 % similar 3′,4′-Methylenedioxymandelic acid27738-46-132 % similar 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-132 % similar Boc-D-1,2,3,4-tetrahydronorharman-3-carboxylic acid123910-26-931 % similar

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

Elsewhere

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