(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H44FN5O6 — CID 134582941

IUPAC(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H44FN5O6/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52)/t32-,33-,39+,41?/m1/s1
InChIKeyWZIVMCLGRQBWCV-FWODUCISSA-N
MW745.85 g/mol
LogP4.66
Rot. Bonds11

About (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134582941) has the molecular formula C43H44FN5O6 and a molecular weight of 745.85 g/mol. Its IUPAC name is (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134582941
Molecular FormulaC43H44FN5O6
Molecular Weight745.85 g/mol
Exact Mass745.33
IUPAC Name(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H44FN5O6/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52)/t32-,33-,39+,41?/m1/s1
InChIKeyWZIVMCLGRQBWCV-FWODUCISSA-N
XLogP4.66
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[4-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol;dichloromethane;2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetaldehyde;(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[4-[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetaldehyde;tribromoborane
CID 157065992
(3R)-3-[6-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468961
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-(2-piperidin-1-ylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166875832
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
(3S)-3-[6-[6-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167241743
3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142367305
5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile
CID 166468829
3-[6-[4-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-4-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170315723
5-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159260005
3-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)piperidine-2,6-dione
CID 146173302
3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166661910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134582941) is (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(OCCN4C[C@H]5C[C@@H]4CN5CCOc4ccc(C5c6ccc(O)cc6CCN5c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WZIVMCLGRQBWCV-FWODUCISSA-N. The full InChI is InChI=1S/C43H44FN5O6/c44-30-3-5-31(6-4-30)48-16-15-28-21-34(50)7-11-37(28)41(48)27-1-8-35(9-2-27)54-19-17-46-25-33-23-32(46)26-47(33)18-20-55-36-10-12-38-29(22-36)24-49(43(38)53)39-13-14-40(51)45-42(39)52/h1-12,21-22,32-33,39,41,50H,13-20,23-26H2,(H,45,51,52)/t32-,33-,39+,41?/m1/s1.
What are the key properties of (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 745.85 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[2-[(1R,4R)-5-[2-[4-[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).