Almitrine-raubasine
Basic information
- CAS
76997-30-3- Standard SMILES
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12- InChIKey
LWKZCNVWFBSPKH-FVLLGJNOSA-N- Molecular formula
- C47H53F2N9O3
- Average molar mass
- 830 g/mol
- Monoisotopic mass
- 829.42394291
Names & identifiers
- Preferred name
- Almitrine-raubasine
- IUPAC
- 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
- English name
- Almitrine-raubasine
- Molecular formula
- C47H53F2N9O3
- Molecular weight
- 830
Names & synonyms
almitrine-raubasine76997-30-3Almitrine, raubasine drug combination6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylateAlmitrine - raubasineSCHEMBL29542943DTXSID50227801FA104303Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19alpha)-, mixt. with 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamineMethyl 19alpha-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate--6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N~2~,N~4~-di(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine (1/1)Methyl 16,17-didehydro-19-methyloxayohimban-16-carboxylate 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine
Database identifiers
- CAS
76997-30-3
Properties
Computed structural properties
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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