1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

2.1.2 InChI

InChI=1S/C45H49N5O4/c51-37-12-15-39-33(27-37)8-13-38(31-4-2-1-3-5-31)43(39)32-6-9-35(10-7-32)48-20-18-30(19-21-48)28-47-22-24-49(25-23-47)36-11-14-40-34(26-36)29-50(45(40)54)41-16-17-42(52)46-44(41)53/h1-7,9-12,14-15,26-27,30,38,41,43,51H,8,13,16-25,28-29H2,(H,46,52,53)/t38-,41?,43+/m1/s1

2.1.3 InChI Key

TZZDVPMABRWKIZ-MFTLXVFQSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)O)C(C1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)O)[C@H]([C@H]1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2229711-08-2

2. Arv471

3. Starbld0007729

4. Schembl20231167

5. Gtpl11511

6. Ex-a5021

7. Compound 341 [wo2018102725a1]

8. 3-[6-[4-[[1-[4-[(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1h-isoindol-2-yl]piperidine-2,6-dione

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₄₉N₅O₄
Molecular Weight	723.9 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	723.37845506 g/mol
Monoisotopic Mass	723.37845506 g/mol
Topological Polar Surface Area	96.4 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ARV-471

ARV-471

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