IUPAC name
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,
SMILES
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
Compound class
Oxytocics; Genito Urinary System and Sex Hormones; Uterotonics; Ergot Alkaloids; CYP3A4 Inhibitors;
Therapeutic area
For the prevention and control of excessive bleeding following vaginal childbirth.
Common name
Methylergometrine
IUPAC name
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,
SMILES
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
INCHI
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
FORMULA
C20H25N3O2
Common name
Methylergometrine
IUPAC name
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,
Molecular weight
339.431
clogP
2.684
clogS
-3.990
HBond Acceptor
3
HBond Donor
3
Total Polar Surface Area
68.36
Number of Rings
4
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00034 | N-propylformamide |
|
C(NC=O)CC | 0.0031 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00043 | N-(2-hydroxyethyl)formamide |
|
C(CO)NC=O | 0.0065 |
| FDBF00416 | butan-1-ol |
|
C(CC)CO | 0.0134 |
| FDBF00782 | N-[(1S)-1-(hydroxymethyl)propyl]formamide |
|
C(C)C(NC=O)CO | 0.0003 |
