Common name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
IUPAC name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
SMILES
C(OC)C(C)N1CCCC1
Common name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
IUPAC name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
SMILES
C(OC)C(C)N1CCCC1
INCHI
InChI=1S/C8H17NO/c1-8(7-10-2)9-5-3-4-6-9/h8H,3-7H2,1-2H3/t8-/m1/s1
FORMULA
C8H17NO
Common name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
IUPAC name
1-[(1R)-2-methoxy-1-methyl-ethyl]pyrrolidine
Molecular weight
143.227
clogP
1.396
clogS
-1.269
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
12.47
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01088 | Bepridil |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Phenylalkylamine Derivatives; Non-Selective Calcium Channel Blockers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of hypertension, and chronic stable angina (classic effort-associated angina). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lxf_ligand_5_1.mol2 | 1lxf | 1 | -5.42 | [C@@H](COC)(C)[NH+]1CCCC1 | 10 |
| 4dk8_ligand_3_34.mol2 | 4dk8 | 0.928571 | -6.09 | C1CCC[NH+]1CCOC | 9 |
| 1lxf_ligand_4_8.mol2 | 1lxf | 0.928571 | -5.15 | C(COC)[NH+]1CCCC1 | 9 |
| 5ceo_ligand_1_4.mol2 | 5ceo | 0.8125 | -5.38 | C1CC[NH+](CC1)C1COC1 | 10 |
| 5ceq_ligand_1_4.mol2 | 5ceq | 0.8125 | -5.38 | C1CC[NH+](CC1)C1COC1 | 10 |
| 1xpc_ligand_3_19.mol2 | 1xpc | 0.785714 | -6.31 | OC[C@@H](C)[NH+]1CCCC1 | 9 |
| 1xp9_ligand_3_19.mol2 | 1xp9 | 0.785714 | -6.24 | [NH+]1(CCCC1)[C@H](CO)C | 9 |
| 1lxf_ligand_4_0.mol2 | 1lxf | 0.785714 | -5.50 | [C@@H](CO)(C)[NH+]1CCCC1 | 9 |
| 2vvc_ligand_2_12.mol2 | 2vvc | 0.78125 | -5.55 | C[N@@H+]1C[C@H](OC)CC1 | 8 |
| 4lvt_ligand_4_1785.mol2 | 4lvt | 0.78125 | -5.28 | C([NH+]1CCOCC1)CCC | 10 |
105 ,
11
