1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-hydroxy-2,5,7,8-tetramethyl-N-[(3R)-piperidin-3-yl]-3,4-dihydrochromene-2-carboxamide

2.1.2 InChI

InChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1

2.1.3 InChI Key

LZYWLEPSQNXESC-KUHUBIRLSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C(CCC(O2)(C)C(=O)NC3CCCNC3)C(=C1O)C)C

2.1.5 Isomeric SMILES

CC1=C(C2=C(CC[C@@](O2)(C)C(=O)N[C@@H]3CCCNC3)C(=C1O)C)C

2.2 Other Identifiers

2.2.1 UNII

JCU3O35RDS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sonlicromanol

2. Kh-176

3. Jcu3o35rds

4. 1541170-75-5

5. (2s)-6-hydroxy-2,5,7,8-tetramethyl-n-[(3r)-piperidin-3-yl]-3,4-dihydrochromene-2-carboxamide

6. 2h-1-benzopyran-2-carboxamide, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-n-(3r)-3-piperidinyl-, (2s)-

7. Unii-jcu3o35rds

8. Sonlicromanol [inn]

9. Chembl4802153

10. Schembl19235721

11. Hy-121577

12. Cs-0082766

13. Q27896123

2.4 Create Date

2014-02-03

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈N₂O₃
Molecular Weight	332.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	332.20999276 g/mol
Monoisotopic Mass	332.20999276 g/mol
Topological Polar Surface Area	70.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	472
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Sonlicromanol