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

C44H55N5O4 — CID 177085095

IUPAC3-[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
SMILESCC(C)(C)C[C@@H]1CCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C44H55N5O4/c1-44(2,3)26-32-5-4-31-25-36(50)11-13-37(31)41(32)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-12-38-33(24-35)28-49(43(38)53)39-14-15-40(51)45-42(39)52/h6-13,24-25,29,32,39,41,50H,4-5,14-23,26-28H2,1-3H3,(H,45,51,52)/t32-,39?,41+/m0/s1
InChIKeyYAUBTDXRSXMFKV-DKRDROCPSA-N
MW717.96 g/mol
LogP6.32
Rot. Bonds7

About 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

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 (PubChem CID 177085095) has the molecular formula C44H55N5O4 and a molecular weight of 717.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID177085095
Molecular FormulaC44H55N5O4
Molecular Weight717.96 g/mol
Exact Mass717.43
IUPAC Name3-[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
SMILESCC(C)(C)C[C@@H]1CCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C44H55N5O4/c1-44(2,3)26-32-5-4-31-25-36(50)11-13-37(31)41(32)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-12-38-33(24-35)28-49(43(38)53)39-14-15-40(51)45-42(39)52/h6-13,24-25,29,32,39,41,50H,4-5,14-23,26-28H2,1-3H3,(H,45,51,52)/t32-,39?,41+/m0/s1
InChIKeyYAUBTDXRSXMFKV-DKRDROCPSA-N
XLogP6.32
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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 with MolForge

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Related Compounds

(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
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-[(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-[(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
3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 177085077
(3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-(3-methylbutyl)-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 165391361
(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
(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-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
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
(3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-pyridin-2-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 170707100
(3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C[C@@H]1CCc2cc(O)ccc2[C@@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is YAUBTDXRSXMFKV-DKRDROCPSA-N. The full InChI is InChI=1S/C44H55N5O4/c1-44(2,3)26-32-5-4-31-25-36(50)11-13-37(31)41(32)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-12-38-33(24-35)28-49(43(38)53)39-14-15-40(51)45-42(39)52/h6-13,24-25,29,32,39,41,50H,4-5,14-23,26-28H2,1-3H3,(H,45,51,52)/t32-,39?,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 717.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177085095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).