Basic information
- CAS
91706-86-4- Standard SMILES
Oc1ccc2c(c1)C13CCCC1(CC2)CN(CC1CC1)CC3- InChIKey
LRSHHXKGGJSRDQ-UHFFFAOYSA-N- Molecular formula
- C20H27NO
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.20926449
Overview
bridged benz(f)isoquinoline; aspartic acid antagonist
Names & identifiers
- Preferred name
- LY 154045
- IUPAC
- 12-(cyclopropylmethyl)-12-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
- English name
- LY 154045
- Molecular formula
- C20H27NO
- Molecular weight
- 297.44
Names & synonyms
LY 15404591706-86-4LY-154045LY1540454a,10b-Propanobenz(f)isoquinolin-9-ol, 3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-RefChem:15447112-(Cyclopropylmethyl)-12-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-olorb1700105SCHEMBL11095735DTXSID10919553AKOS040748784CS-0034351
Show more names
3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-4a,10b-propanobenz[f]isoquinolin-9-ol
T278763-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-4a,10b-propanobenzo[f]isoquinolin-9-ol
Database identifiers
- CAS
91706-86-4- PubChem CID
- 146337
- DTXSID
DTXSID10919553- Nikkaji
- J22.984I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Boiling point
- 461.637 · 461.637±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.197 · 1.197±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.419 · 10.419±0.20(predicted)
Chemistry & industry
Applications
DescriptionLY 154045 is a selective antagonist of N-methylaspartate, an amino acid used for characterizing excitatory amino acid synaptic receptors.
UsesLY 154045 is an active compound.
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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