Basic information
- CAS
169939-91-7- Standard SMILES
CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1- InChIKey
ZCBUQCWBWNUWSU-UHFFFAOYSA-N- Molecular formula
- C28H28N4O3
- Average molar mass
- 468.5 g/mol
Names & identifiers
- Preferred name
- LY333531;LY-333531;LY 333531
- IUPAC
- 18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
- English name
- RUBOXISTAURIN
- Molecular formula
- C28H28N4O3
- Molecular weight
- 468.55
Names & synonyms
Kinome_3136LY333531;LY-333531;LY 333531CHEMBL360847SCHEMBL3061966NCGC00390374-01(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14.0^{2,6.0^{8,13.0^{22,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro- (9CI)
Database identifiers
- CAS
169939-91-7- ChEMBL
CHEMBL360847
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 872
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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