1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one,2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, 4-oxide, (4R,7aS,13aR,13bR,13cS)- (26904-64-3)

The N-Oxysophocarpine, with the cas registry number 26904-64-3, has the systematic name of (7aS,13aR,13bR,13cS)-2,3,6,7,7a,8,13,13a,13b,13c-decahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide. And its product category belongs to Miscellaneous Natural Products. The molecular formula of the chemical is C₁₅H₂₂N₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.45; (8)ACD/KOC (pH 7.4): 14.09; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.54 Å².

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+]43[C@@H]2[C@@H]([C@@H]1N(C(=O)/C=C\C1)C[C@@H]2CCC3)CCC4
(2)InChI: InChI=1/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1
(3)InChIKey: QMGGMESMCJCABO-LHDUFFHYBO