chempirical

Koumine

C20H22N2OCAS 1358-76-5306.41 g/mol

Open in Covalent MOL file
NNO
AlkeneEtherImineTertiary amine

Properties

Molecular formula
C20H22N2O
Molar mass
306.41 g/mol
Exact mass
306.1732 Da
Melting point
168 °C
logP
2.94Crippen estimate
Polar surface area
24.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1
Stereocentres
S, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
1358-76-5
SMILES
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1
InChIKey
VTLYEMHGPMGUOT-SQMWYMQWSA-N
InChI
InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 11c-ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-, (3S,4S,4aR,6R,11bS,11cS)-
  • 7,20(2H,19H)-Cyclovobasan, 1,2,18,19-tetradehydro-3,17-epoxy-, (3R,7α,20α)-
  • 6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 7,20(2H,19H)-cyclovobasan deriv.
  • (3S,4S,4aR,6R,11bS,11cS)-11c-Ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-6,4-(epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole

Work with Koumine

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

(+)-Gelsemine509-15-944 % similar

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

Same formula

Fenazaquin120928-09-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook