Methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

C₂₀H₁₉ClN₂O₄CAS 171752-68-4386.83 g/mol

Open in Covalent MOL file

Acetal Ester Ether Secondary amine

Properties

Molecular formula: C₂₀H₁₉ClN₂O₄
Molar mass: 386.83 g/mol
Exact mass: 386.1033 Da
logP: 3.10Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

171752-68-4

SMILES

COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl

InChIKey

ROYJOKDTCKPQHK-KQKCUOLZSA-N

InChI

InChI=1S/C20H18N2O4.ClH/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;/h2-8,15,18,21-22H,9-10H2,1H3;1H/t15-,18-;/m1./s1

Weigh it out

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

Names and synonyms

1 names

(1R,3R)-9H-Pyrido[3,4-B]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl), methyl ester, hydrochloride

Work with Methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

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

Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate171596-41-195 % similar Chloropretadalafil171489-59-157 % similar Nortadalafil171596-36-449 % similar Tadalafil171596-29-547 % similar Aminotadalafil385769-84-645 % similar 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-140 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-539 % similar Rauwolscine hydrochloride6211-32-138 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook