3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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

C44H53N5O5 — CID 165391370

IUPAC3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7C7CCOCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H53N5O5/c50-36-7-10-38-32(26-36)3-8-37(30-15-23-54-24-16-30)42(38)31-1-4-34(5-2-31)47-17-13-29(14-18-47)27-46-19-21-48(22-20-46)35-6-9-39-33(25-35)28-49(44(39)53)40-11-12-41(51)45-43(40)52/h1-2,4-7,9-10,25-26,29-30,37,40,42,50H,3,8,11-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m1/s1
InChIKeyXYKKFMIHGPTLHC-HWDLFVQOSA-N
MW731.94 g/mol
LogP5.31
Rot. Bonds7

About 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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

3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 (PubChem CID 165391370) has the molecular formula C44H53N5O5 and a molecular weight of 731.94 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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.

Molecular Properties

Compound Name3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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
PubChem CID165391370
Molecular FormulaC44H53N5O5
Molecular Weight731.94 g/mol
Exact Mass731.40
IUPAC Name3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7C7CCOCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H53N5O5/c50-36-7-10-38-32(26-36)3-8-37(30-15-23-54-24-16-30)42(38)31-1-4-34(5-2-31)47-17-13-29(14-18-47)27-46-19-21-48(22-20-46)35-6-9-39-33(25-35)28-49(44(39)53)40-11-12-41(51)45-43(40)52/h1-2,4-7,9-10,25-26,29-30,37,40,42,50H,3,8,11-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m1/s1
InChIKeyXYKKFMIHGPTLHC-HWDLFVQOSA-N
XLogP5.31
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 with MolForge

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Related Compounds

3-[6-[4-[[1-[4-[(1S,2S)-2-cyclopentyl-6-hydroxy-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
CID 165391337
(3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-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
CID 174187374
3-[6-[4-[[1-[4-[(1S,2R)-6-hydroxy-2-methyl-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
CID 177085110
(3R)-3-[6-[4-[[1-[4-[(1R,2R)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707033
(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170706709
(3S)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170706379
(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-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
CID 170707107
3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclobutylmethyl)-6-hydroxy-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
CID 174187689
(3S)-3-[6-[4-[[1-[4-(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
CID 172908440
3-[6-[4-[[1-[4-[(1S,2S)-2-(2,2-dimethylpropyl)-6-hydroxy-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
CID 177085095
(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-(2,2-dimethylpropyl)-6-hydroxy-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
CID 177085109
(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-benzyl-6-hydroxy-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
CID 177085131

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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?
The IUPAC name of 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 (CID 165391370) is 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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.
What is the SMILES notation for 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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?
The canonical SMILES for 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 is O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7C7CCOCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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?
The InChIKey is XYKKFMIHGPTLHC-HWDLFVQOSA-N. The full InChI is InChI=1S/C44H53N5O5/c50-36-7-10-38-32(26-36)3-8-37(30-15-23-54-24-16-30)42(38)31-1-4-34(5-2-31)47-17-13-29(14-18-47)27-46-19-21-48(22-20-46)35-6-9-39-33(25-35)28-49(44(39)53)40-11-12-41(51)45-43(40)52/h1-2,4-7,9-10,25-26,29-30,37,40,42,50H,3,8,11-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m1/s1.
What are the key properties of 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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?
3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 has a molecular weight of 731.94 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[4-[(1R,2R)-6-hydroxy-2-(oxan-4-yl)-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 is sourced from PubChem (CID 165391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).