Picrinine

C₂₀H₂₂N₂O₃CAS 4684-32-6338.41 g/mol

Open in Covalent MOL file

Alkene Ester Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₂₀H₂₂N₂O₃
Molar mass: 338.41 g/mol
Exact mass: 338.1630 Da
Melting point: 222–224 °C
logP: 2.25Crippen estimate
Polar surface area: 50.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1
Stereocentres: S, R, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES 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

4684-32-6

SMILES

C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1C5C(=O)OC

InChIKey

BDXYPHKGNUGUFG-ISOAOPOOSA-N

InChI

InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,19-,20-/m0/s1

Weigh it out

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

Names and synonyms

6 names

2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, (2R,3E,6S,7aR,12aR,12bS,14R)-
Akuammilan-17-oic acid, 2,5-epoxy-1,2-dihydro-, methyl ester, (2α,5α)-
Picraline, deacetyldeformo-
16-De[(acetyloxy)methyl]picraline
Deacetyldeformopicraline
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, [2R-(2α,3E,6β,7aα,12aβ,12bβ,14R*)]-

Work with Picrinine

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

(S)-1,2,3,4-Tetrahydro-quinoline-2-carboxylic acid methyl ester63492-82-032 % similar

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

Same formula

Urb597546141-08-6

Elsewhere

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