Responsive image

Common name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one

IUPAC name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one

SMILES

CC1C(=O)CC2N(C1)CCc3c2cc(cc3)OC

Common name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one

IUPAC name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one

SMILES

CC1C(=O)CC2N(C1)CCc3c2cc(cc3)OC

INCHI

InChI=1S/C15H19NO2/c1-10-9-16-6-5-11-3-4-12(18-2)7-13(11)14(16)8-15(10)17/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-,14-/m0/s1

FORMULA

C15H19NO2

Responsive image

Common name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one

IUPAC name

(3S,11bS)-10-methoxy-3-methyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one





Molecular weight

245.317

clogP

2.533

clogS

-3.167

Frequency

0.0003





HBond Acceptor

3

HBond Donor

0

Total Polar
Surface Area

29.54

Number of Rings

3

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01329 Tetrabenazine Responsive image Adrenergic Uptake Inhibitors; Nervous System; CYP2D6 Inducers; CYP2D6 Inducers (strong); Treatment of hyperkinetic movement disorders like chorea in Huntington's disease, hemiballismus, senile chorea, Tourette syndrome and other tic disorders, and tardive dyskinesia .
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4djh_ligand.mol2 4djh 0.659091 -11.01 C1[NH2+][C@H](Cc2ccc(O)cc12)C(=O)N[C@@H](C(C)C)C[N@H+]1C[C@H](C)[C@](CC1)(C)c1cc(O)ccc1 35
2xyt_ligand.mol2 2xyt 0.633803 -9.77 [N@H+]1(CCc2c3[C@@H]1Cc1ccc(Oc4c5[C@@H](Cc6ccc(c(Oc(c(c2)OC)c3)c6)O)[N+](CCc5cc(c4O)OC)(C)C)cc1)C 46
4zyi_ligand_2_0.mol2 4zyi 0.632 -6.36 C1c2c(cc(c(c2)OC)O)CNC1=O 14
4zyf_ligand_2_30.mol2 4zyf 0.632 -6.25 Oc1c(OC)cc2c(CNC(=O)C2)c1 14
4zyf_ligand_2_31.mol2 4zyf 0.629032 -6.92 C(C)(C)Oc1ccc2c(CNC(=O)C2)c1 15
4zyi_ligand_2_2.mol2 4zyi 0.629032 -6.48 C1c2c(cc(cc2)OCC)CNC1=O 14
119 , 12