Research chemical
CAS Number: 473567-89-4
![3-(2-{4-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl}ethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione dihydrochloride molecular structure, CAS 473567-89-4](/structure-images/473567-89-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2770263
Exact Mass
561.179727
InChIKey
NXMXCAKYHYOXNM-UHFFFAOYSA-N
IUPAC Name
2-[2-[4-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
SMILES String
COc1cccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl.Cl
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-(2-{4-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl}ethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione dihydrochloride is identified by CAS 473567-89-4, with molecular formula C28H33Cl2N3O5, molecular weight 562.5, InChIKey NXMXCAKYHYOXNM-UHFFFAOYSA-N.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
38
H-bond acceptors
8
H-bond donors
1
Rotatable bonds
9
Ring count
5
Aromatic rings
3
Topological polar surface area
82.55 Ų
Computed LogP
3.35
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
3-(2-{4-[2-Hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl}ethyl)-3-azatricyclo[7. 3. 1.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
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