5-((4-(4-(diisobutylamino)butyl)-1-phenyl)acetyl)-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-11-one
Basic information
- CAS
156586-94-6- Standard SMILES
CC(C)CN(CCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1)CC(C)C- InChIKey
NWABYTQGWGJUFJ-UHFFFAOYSA-N- Molecular formula
- C33H41N3O2
- Average molar mass
- 511.7 g/mol
- Monoisotopic mass
- 511.31987756
Overview
a muscarinic receptor ligand; penetrates the blood brain barrier; has high in vivo selectivity for the m2 subtype; structure given in first source
Names & identifiers
- Preferred name
- 5-((4-(4-(diisobutylamino)butyl)-1-phenyl)acetyl)-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-11-one
- IUPAC
- 11-[2-[4-[4-[bis(2-methylpropyl)amino]butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
- English name
- 5-((4-(4-(diisobutylamino)butyl)-1-phenyl)acetyl)-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-11-one
- Molecular formula
- C33H41N3O2
- Molecular weight
- 511.7
Names & synonyms
DIBD156586-94-65-((4-(4-(Diisobutylamino)butyl)-1-phenyl)acetyl)-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-11-oneDTXSID70166102RefChem:101512DTXCID00885935-((4-(4-(Bis(2-methylpropyl)amino)butyl)phenyl)acetyl)-5,10-dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one5-[(4-{4-[Bis(2-methylpropyl)amino]butyl}phenyl)acetyl]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-oneSCHEMBL13542479SCHEMBL2950416011H-Dibenzo(b,e)(1,4)diazepin-11-one, 5-((4-(4-(bis(2-methylpropyl)amino)butyl)phenyl)acetyl)-5,10-dihydro-11H-Dibenzo[b,e][1,4]diazepin-11-one, 5-[2-[4-[4-[bis(2-methylpropyl)amino]butyl]phenyl]acetyl]-5,10-dihydro-
Database identifiers
- CAS
156586-94-6- PubChem CID
- 133015
- DTXSID
DTXSID70166102- Nikkaji
- J562.405C
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 52.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 735
Physicochemical properties
- Boiling point
- 646.9 · 646.9±54.0 °C(Predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- pka
- 12.58 · 12.58±0.20(Predicted)
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Related reactions
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Compound notes
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