chempirical

Aminotadalafil

C21H18N4O4CAS 385769-84-6390.40 g/mol

Open in Covalent MOL file
H2NNONOONHO
AcetalAmideEtherLactamPrimary amine

Properties

Molecular formula
C21H18N4O4
Molar mass
390.40 g/mol
Exact mass
390.1328 Da
logP
1.46Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
1
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
385769-84-6
SMILES
NN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey
VUKJGAVIWMPOOJ-FOIQADDNSA-N
InChI
InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 2-amino-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R,12aR)-
  • (6R,12aR)-2-Amino-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione

Work with Aminotadalafil

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

Tadalafil171596-29-579 % similar Chloropretadalafil171489-59-164 % 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

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