Responsive image

Common name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane

IUPAC name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane

SMILES

c1(ccccc1)COC2CC3N(C(C2)CC3)C

Common name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane

IUPAC name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane

SMILES

c1(ccccc1)COC2CC3N(C(C2)CC3)C

INCHI

InChI=1S/C15H21NO/c1-16-13-7-8-14(16)10-15(9-13)17-11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15+

FORMULA

C15H21NO

Responsive image

Common name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane

IUPAC name

(1R,5S)-3-benzyloxy-8-methyl-8-azabicyclo[3.2.1]octane





Molecular weight

231.333

clogP

2.564

clogS

-2.764

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

12.47

Number of Rings

3

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00133 Benzatropine Responsive image Dopamine Uptake Inhibitors; Antiparkinson Agents; Muscarinic Antagonists; Parasympatholytics; Antidyskinetics; Nervous System; Ethers of Tropine or Tropine Derivatives; Anti-Parkinson Drugs; Anticholinergics; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1i7z_ligand_1_1.mol2 1i7z 0.861111 -8.63 C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC(=O)c1ccccc1 18
2y57_ligand_2_0.mol2 2y57 0.861111 -8.56 C[N@@H+]1[C@H]2C[C@@H](C[C@@H]1CC2)OC(=O)c1ccccc1 18
2pgz_ligand_1_1.mol2 2pgz 0.861111 -8.50 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC(=O)c1ccccc1)C 18
2y58_ligand_2_0.mol2 2y58 0.861111 -8.50 O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1 19
2y58_ligand_1_0.mol2 2y58 0.861111 -8.38 O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 18
2y56_ligand_2_0.mol2 2y56 0.861111 -8.10 C[N@H+]1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1CC2 18
1q72_ligand_1_1.mol2 1q72 0.861111 -7.88 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC(=O)c1ccccc1)C 18
2y57_ligand_1_0.mol2 2y57 0.847222 -8.48 [C@@H]1(C[C@H]2CC[C@@H](C1)[NH2+]2)OC(=O)c1ccccc1 17
2y54_ligand.mol2 2y54 0.847222 -8.17 c1ccccc1C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2 18
2y56_ligand_1_0.mol2 2y56 0.847222 -7.99 O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2)c1ccccc1 17
105 , 11