Responsive image

Common name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

IUPAC name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

SMILES

O=C(N1CC2C(C1)CCCC2)C

Common name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

IUPAC name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

SMILES

O=C(N1CC2C(C1)CCCC2)C

INCHI

InChI=1S/C10H17NO/c1-8(12)11-6-9-4-2-3-5-10(9)7-11/h9-10H,2-7H2,1H3/t9-,10+

FORMULA

C10H17NO

Responsive image

Common name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

IUPAC name

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone





Molecular weight

167.248

clogP

1.598

clogS

-1.302

Frequency

0.0003





HBond Acceptor

1

HBond Donor

0

Total Polar
Surface Area

20.31

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01096 Mitiglinide Responsive image Hypoglycemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; For the treatment of type 2 diabetes.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1aq7_ligand_1_4.mol2 1aq7 1 -6.22 C(=O)(N1CC[C@H]2[C@@H]1CCCC2)C 12
2p59_ligand_1_4.mol2 2p59 1 -5.78 CC(=O)N1[C@@H]2[C@@H](CCCC2)CC1 12
3bv9_ligand_frag_4.mol2 3bv9 0.966667 -6.63 C(=O)N1CC[C@H]2[C@@H]1CCCC2 11
1aq7_ligand_frag_7.mol2 1aq7 0.966667 -6.11 C(=O)N1CC[C@H]2[C@@H]1CCCC2 11
2p59_ligand_frag_0.mol2 2p59 0.966667 -5.60 [C@H]12[C@H](CCCC1)N(CC2)C=O 11
1aq7_ligand_2_50.mol2 1aq7 0.9375 -6.38 C(=O)(N1CC[C@H]2[C@@H]1CCCC2)CCC 14
2p59_ligand_2_42.mol2 2p59 0.9375 -6.24 C(C(=O)N1[C@@H]2[C@@H](CCCC2)CC1)C(C)(C)C 16
4lge_ligand_3_16.mol2 4lge 0.935484 -6.66 C(C)C(=O)NCC1CCCCC1 12
105 , 11