1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2.1.2 InChI

InChI=1S/C15H19N5O2/c16-10-3-5-18(6-4-10)8-11-9-19-13(21)2-1-12-15(19)20(11)14(22)7-17-12/h1-2,7,10-11H,3-6,8-9,16H2

2.1.3 InChI Key

PJKGAYRITLVRLH-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

8XS3NG9Z6H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1075238-00-4

2. 3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione, 2-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-

3. 1075238-48-0

4. 2-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione

5. 1075238-01-5

6. 8xs3ng9z6h

7. Schembl336118

8. (r)-2-((4-aminopiperidin-1-yl)methyl)-1,2-dihydro-2a,5,8a-triazaacenaphthylene-3,8-dione

9. (s)-2-((4-aminopiperidin-1-yl)methyl)-1,2-dihydro-2a,5,8a-triazaacenaphthylene-3,8-dione

10. Pjkgayritlvrlh-uhfffaoysa-n

11. 2-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione, (rs)-

12. 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.0,(1)(2)]dodeca-6,8(12),9-triene-5,11-dione

13. 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.0,]dodeca-6,8(12),9-triene-5,11-dione

14. 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

15. Racemic 2-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉N₅O₂
Molecular Weight	301.34 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	82.2
Heavy Atom Count	22
Formal Charge	0
Complexity	615
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1075238-01-5