chempirical

Chloropretadalafil

C22H19ClN2O5CAS 171489-59-1426.85 g/mol

Open in Covalent MOL file
OONOClOONH
AcetalAlkyl halideAmideEsterEther

Properties

Molecular formula
C22H19ClN2O5
Molar mass
426.85 g/mol
Exact mass
426.0982 Da
logP
3.15Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
171489-59-1
SMILES
COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChIKey
JUKHNCNDFOAFLT-IIBYNOLFSA-N
InChI
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1

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Names and synonyms

1 names
  • (1R,3R)-Methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9H-pyrido[3,4-B]indole-3-carboxylate

Work with Chloropretadalafil

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

Nortadalafil171596-36-467 % similar Tadalafil171596-29-567 % similar Aminotadalafil385769-84-664 % similar Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate171596-41-160 % 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 hydrochloride171752-68-457 % similar Yohimbine146-48-536 % similar Rsl31219810-16-835 % similar Rauwolscine hydrochloride6211-32-134 % similar

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

Elsewhere

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