1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C22H29N3O5/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17/h4-8,15H,9-14,16H2,1-3H3

2.1.3 InChI Key

AGVJLPKGBKSLKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)CCOC(=O)C3=CN=CC=C3)OC)OC

2.2 Other Identifiers

2.2.1 UNII

0RB6V4E5XN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ninerafaxstat [inn]

2. Ninerafaxstat [usan]

3. 0rb6v4e5xn

4. Imb-1018972

5. 2254741-41-6

6. 2-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)ethyl Nicotinate

7. 3-pyridinecarboxylic Acid, 2-(4-((2,3,4-trimethoxyphenyl)methyl)-1-piperazinyl)ethyl Ester

8. 3-pyridinecarboxylic Acid, 2-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]ethyl Ester

9. Unii-0rb6v4e5xn

10. Imb-1018972 Free Base

11. Schembl20584173

12. Ex-a5908

13. Who 11431

14. Cs-0213562

15. 2-(4-((2,3,4-trimethoxyphenyl)methyl)piperazin-1-yl)ethyl Pyridine-3-carboxylate

16. 2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1- Yl}ethyl Pyridine-3-carboxylate

2.4 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₉N₃O₅
Molecular Weight	415.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	415.21072103 g/mol
Monoisotopic Mass	415.21072103 g/mol
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	515
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

Ninerafaxstat