Basic information
- CAS
1449233-60-6- Standard SMILES
CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3.Cl.Cl.O.O- InChIKey
RYWIWBIJBCNLMR-UHFFFAOYSA-N- Molecular formula
- C19H31Cl2N3O5
- Average molar mass
- 452.4 g/mol
- Monoisotopic mass
- 451.1640765
Overview
a PARP-1 inhibitor with neuroprotective activity; structure in first source
Names & identifiers
- Preferred name
- Amelparib dihydrochloride dihydrate
- IUPAC
- 10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;dihydrate;dihydrochloride
Names & synonyms
JPI-2891449233-60-6Amelparib dihydrochloride dihydrateH15GT9J2LBBenzo(H)-1,6-naphthyridin-5(1H)-one, 10-ethoxy-2,3,4,6-tetrahydro-8-(4-morpholinylmethyl)-, hydrochloride, hydrate (1:2:2)RefChem:11189110-Ethoxy-8-(morpholinomethyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5(6H)-one dihydrochloride dihydrateUNII-H15GT9J2LBAmelparib hydrochloric hydrateCHEMBL5314421SCHEMBL1624527410-Ethoxy-8-(morpholinomethyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5(6H)-onedihydrochloridedihydrate
Database identifiers
- CAS
1449233-60-6- PubChem CID
- 71661804
- ChEMBL
CHEMBL5314421- UNII
- H15GT9J2LB
Properties
Computed structural properties
- Topological polar surface area
- 64.8 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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