1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

2.1.2 InChI

InChI=1S/C19H25N3O3/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18/h10-11,20H,2-9,12H2,1H3,(H,21,23)

2.1.3 InChI Key

WBBZUHMHBSXBDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=CC(=CC2=C1C3=C(CCCN3)C(=O)N2)CN4CCOCC4

2.2 Other Identifiers

2.2.1 UNII

R252S84C2I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Amelparib

2. Jpi-289 Free Base

3. 1227156-72-0

4. R252s84c2i

5. Amelparib [inn]

6. Amelparib [who-dd]

7. Unii-r252s84c2i

8. Schembl2367113

9. Chembl3649803

10. Schembl20336916

11. Amelparib;jpi 289; Jpi289

12. Bdbm130182

13. Bcp29659

14. Hy-116218

15. Us8815891, 101

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₅N₃O₃
Molecular Weight	343.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	343.18959167 g/mol
Monoisotopic Mass	343.18959167 g/mol
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Amelparib