1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

quinolin-8-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

2.1.2 InChI

InChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3/b4-3-

2.1.3 InChI Key

AFOGJOMDCIQZNM-ARJAWSKDSA-N

2.1.4 Canonical SMILES

CCC=CCC1C(CCC1=O)CC(=O)OC2=CC=CC3=C2N=CC=C3

2.1.5 Isomeric SMILES

CC/C=C\CC1C(CCC1=O)CC(=O)OC2=CC=CC3=C2N=CC=C3

2.2 Other Identifiers

2.2.1 UNII

W17266S02C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tuvatexib [inn]

2. Hexokinase 2 Modulator Comp-1

3. W17266s02c

4. 2055404-90-3

5. Cyclopentaneacetic Acid, 3-oxo-2-(2z)-2-penten-1-yl-, 8-quinolinyl Ester

6. Schembl2703467

7. Unii-w17266s02c

8. Hy-109140

9. Cs-0086932

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃NO₃
Molecular Weight	337.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	56.3
Heavy Atom Count	25
Formal Charge	0
Complexity	501
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tuvatexib