3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C64H65FN8O8 — CID 170075367

IUPAC3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5)CC[C@@H]4NCc4ccccc4-c4ccc(F)c(CN5CC[C@H](NCc6ccccc6)[C@@H](Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C64H65FN8O8/c65-52-20-15-42(29-46(52)35-71-28-26-53(66-32-40-9-3-1-4-10-40)58(39-71)81-48-17-19-51-45(31-48)37-73(64(51)79)56-22-24-60(75)69-62(56)77)49-14-8-7-13-43(49)33-67-54-25-27-70(34-41-11-5-2-6-12-41)38-57(54)80-47-16-18-50-44(30-47)36-72(63(50)78)55-21-23-59(74)68-61(55)76/h1-20,29-31,53-58,66-67H,21-28,32-39H2,(H,68,74,76)(H,69,75,77)/t53-,54-,55?,56?,57-,58-/m0/s1
InChIKeyNNPBYIDIQSDXRX-LQYPQZERSA-N
MW1093.27 g/mol
LogP6.64
Rot. Bonds17

About 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170075367) has the molecular formula C64H65FN8O8 and a molecular weight of 1093.27 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170075367
Molecular FormulaC64H65FN8O8
Molecular Weight1093.27 g/mol
Exact Mass1092.49
IUPAC Name3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5)CC[C@@H]4NCc4ccccc4-c4ccc(F)c(CN5CC[C@H](NCc6ccccc6)[C@@H](Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C64H65FN8O8/c65-52-20-15-42(29-46(52)35-71-28-26-53(66-32-40-9-3-1-4-10-40)58(39-71)81-48-17-19-51-45(31-48)37-73(64(51)79)56-22-24-60(75)69-62(56)77)49-14-8-7-13-43(49)33-67-54-25-27-70(34-41-11-5-2-6-12-41)38-57(54)80-47-16-18-50-44(30-47)36-72(63(50)78)55-21-23-59(74)68-61(55)76/h1-20,29-31,53-58,66-67H,21-28,32-39H2,(H,68,74,76)(H,69,75,77)/t53-,54-,55?,56?,57-,58-/m0/s1
InChIKeyNNPBYIDIQSDXRX-LQYPQZERSA-N
XLogP6.64
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.27
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500837
3-[6-[[(2R)-1-[(4-tert-butylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501107
3-[6-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519800
US20240246935, Example 111
CID 166468796
US20240246935, Example 50
CID 166468871
US20240246935, Example 89
CID 166468901
US20240246935, Example 65
CID 166469001
US20240246935, Example 64
CID 166469091
US20240246935, Example 52
CID 166469150
US20240246935, Example 88
CID 166469177
US20240246935, Example 57
CID 166469186
US20240246935, Example 87
CID 166469225

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170075367) is 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5)CC[C@@H]4NCc4ccccc4-c4ccc(F)c(CN5CC[C@H](NCc6ccccc6)[C@@H](Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NNPBYIDIQSDXRX-LQYPQZERSA-N. The full InChI is InChI=1S/C64H65FN8O8/c65-52-20-15-42(29-46(52)35-71-28-26-53(66-32-40-9-3-1-4-10-40)58(39-71)81-48-17-19-51-45(31-48)37-73(64(51)79)56-22-24-60(75)69-62(56)77)49-14-8-7-13-43(49)33-67-54-25-27-70(34-41-11-5-2-6-12-41)38-57(54)80-47-16-18-50-44(30-47)36-72(63(50)78)55-21-23-59(74)68-61(55)76/h1-20,29-31,53-58,66-67H,21-28,32-39H2,(H,68,74,76)(H,69,75,77)/t53-,54-,55?,56?,57-,58-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1093.27 g/mol, XLogP of 6.64, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-1-benzyl-4-[[2-[3-[[(3S,4S)-4-(benzylamino)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-1-yl]methyl]-4-fluorophenyl]phenyl]methylamino]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170075367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).