chempirical

Tadalafil

C22H19N3O4CAS 171596-29-5389.41 g/mol

Open in Covalent MOL file
NONOONHO
AcetalAmideEtherLactam

Properties

Molecular formula
C22H19N3O4
Molar mass
389.41 g/mol
Exact mass
389.1376 Da
Melting point
301–303 °C
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

Identifiers

CAS number
171596-29-5
SMILES
CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey
WOXKDUGGOYFFRN-IIBYNOLFSA-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

Weigh it out

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

Names and synonyms

19 names · show all
  • Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)-
  • Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)-
  • (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione
  • Cialis
  • ICOS 351
  • IC 351
  • GF 196960
  • (6R,12aR)-2,3,6,7,12,12a-hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione
  • UK 336017
  • Tildenafil
  • Adcirca
  • Tardenafil
  • Zydalis
  • Tadfil
  • Tadora
  • Lifta
  • Pentadafil
  • Talmanco
  • Tadalafil lilly

Work with 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

Similar compounds

Aminotadalafil385769-84-679 % 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 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 (+)-Evodiamine518-17-231 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook