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Also known as: 1802632-22-9, Ct-1812, Ct1812, 2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol, 0661v34ntv, 2-tert-butoxy-4-(3-(5-methanesulfonyl-1-1,3-dihydro-isoindol-1-yl)-3-methyl-butyl)-phenol

Molecular Formula

C₂₄H₃₃NO₄S

Molecular Weight

431.6 g/mol

InChI Key

ISQAPFMBJFZOLG-UHFFFAOYSA-N

FDA UNII

0661V34NTV

1 2D Structure

CT1812

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

2.1.2 InChI

InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3

2.1.3 InChI Key

ISQAPFMBJFZOLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC1=C(C=CC(=C1)CCC(C)(C)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)C)O

2.2 Other Identifiers

2.2.1 UNII

0661V34NTV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1802632-22-9

2. Ct-1812

3. Ct1812

4. 2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol

5. 0661v34ntv

6. 2-tert-butoxy-4-(3-(5-methanesulfonyl-1-1,3-dihydro-isoindol-1-yl)-3-methyl-butyl)-phenol

7. Unii-0661v34ntv

8. Chembl4846092

9. Schembl16972400

10. Bdbm349547

11. Bcp30368

12. Ex-a2998

13. Zb1519

14. At24038

15. Hy-111669

16. Cs-0089606

17. Us10207991, Ex. Cpd. No. 62

18. A935876

19. Ct 1812; Ct1812;sigma-2 Receptor Antagonist 1

20. 2243184-39-4

21. 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₃NO₄S
Molecular Weight	431.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	431.21302971 g/mol
Monoisotopic Mass	431.21302971 g/mol
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	678
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