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

C44H53N5O4 — CID 165391337

IUPAC3-[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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H53N5O4/c50-36-11-14-38-32(26-36)7-12-37(30-3-1-2-4-30)42(38)31-5-8-34(9-6-31)47-19-17-29(18-20-47)27-46-21-23-48(24-22-46)35-10-13-39-33(25-35)28-49(44(39)53)40-15-16-41(51)45-43(40)52/h5-6,8-11,13-14,25-26,29-30,37,40,42,50H,1-4,7,12,15-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m0/s1
InChIKeyUYTQUDQMEZHFGQ-LZNWQONTSA-N
MW715.94 g/mol
LogP6.08
Rot. Bonds7

About 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

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 (PubChem CID 165391337) has the molecular formula C44H53N5O4 and a molecular weight of 715.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID165391337
Molecular FormulaC44H53N5O4
Molecular Weight715.94 g/mol
Exact Mass715.41
IUPAC Name3-[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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H53N5O4/c50-36-11-14-38-32(26-36)7-12-37(30-3-1-2-4-30)42(38)31-5-8-34(9-6-31)47-19-17-29(18-20-47)27-46-21-23-48(24-22-46)35-10-13-39-33(25-35)28-49(44(39)53)40-15-16-41(51)45-43(40)52/h5-6,8-11,13-14,25-26,29-30,37,40,42,50H,1-4,7,12,15-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m0/s1
InChIKeyUYTQUDQMEZHFGQ-LZNWQONTSA-N
XLogP6.08
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 56.08
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-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 with MolForge

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Related Compounds

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
(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-[(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-[(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-[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
(3S)-3-[6-[4-[[1-[4-[(3S,4S)-3-cyclopentyl-7-hydroxy-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 170706879
(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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is UYTQUDQMEZHFGQ-LZNWQONTSA-N. The full InChI is InChI=1S/C44H53N5O4/c50-36-11-14-38-32(26-36)7-12-37(30-3-1-2-4-30)42(38)31-5-8-34(9-6-31)47-19-17-29(18-20-47)27-46-21-23-48(24-22-46)35-10-13-39-33(25-35)28-49(44(39)53)40-15-16-41(51)45-43(40)52/h5-6,8-11,13-14,25-26,29-30,37,40,42,50H,1-4,7,12,15-24,27-28H2,(H,45,51,52)/t37-,40?,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 715.94 g/mol, XLogP of 6.08, 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-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 is sourced from PubChem (CID 165391337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).