Sergolexole maleate
Basic information
- CAS
108674-87-9- Standard SMILES
COC1CCC(OC(=O)[C@@H]2C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@H]3N(C)C2)CC1.O=C(O)/C=C\C(=O)O- InChIKey
AWRYUNKJBYLYFR-RTFBGVDVSA-N- Molecular formula
- C30H40N2O7
- Average molar mass
- 540.6 g/mol
- Monoisotopic mass
- 540.28355162
Names & identifiers
- Preferred name
- Sergolexole maleate
- IUPAC
- (Z)-but-2-enedioic acid;(4-methoxycyclohexyl) (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
- English name
- Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 4-methoxycycl ohexyl ester, (8beta(trans))-, (Z)-2-butenedioate (1:1)
- Molecular formula
- C26H36N2O3.C4H4O4
- Molecular weight
- 540.65
Names & synonyms
SERGOLEXOLE MALEATE108674-87-9Sergolexole maleate [USAN]XD5AHA648YLY281067LY-281067Sergolexole maleate (USAN)UNII-XD5AHA648YSCHEMBL635827orb2814864CHEMBL3989717trans-4-Methoxycyclohexyl 1-isopropyl-6-methylergoline-8beta-carboxylate, maleate (1:1)
Show more names
Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 4-methoxycycl ohexyl ester, (8beta(trans))-, (Z)-2-butenedioate (1:1)
D05829T202848Q27293785ERGOLINE-8-CARBOXYLIC ACID, 6-METHYL-1-(1-METHYLETHYL)-, 4-METHOXYCYCLOHEXYL ESTER, (8.BETA.(TRANS))-, (Z)-2-BUTENEDIOATE (1:1)Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 4-methoxycyclohexyl ester, (8beta(trans))-, (Z)-2-butenedioate (1:1)ERGOLINE-8-CARBOXYLIC ACID, 6-METHYL-1-(1-METHYLETHYL)-, TRANS-4-METHOXYCYCLOHEXYL ESTER, (8.BETA.)-, (2Z)-2-BUTENEDIOATE (1:1)TRANS-4-METHOXYCYCLOHEXYL 6-METHYL-1-(1-METHYLETHYL)ERGOLINE-8.BETA.-CARBOXYLATE (Z)-2-BUTENEDIOATE (1:1)
Database identifiers
- CAS
108674-87-9- PubChem CID
- 6435752
- ChEMBL
CHEMBL3989717- UNII
- XD5AHA648Y
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 766
Physicochemical properties
- FDA UNII
- 5 AHA648Y · XD5AHA648Y
Chemistry & industry
Applications
UsesAntimigraine.
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Related reactions
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Compound notes
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