(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

C44H55N5O4 — CID 165391361

About (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

(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 (PubChem CID 165391361) has the molecular formula C44H55N5O4 and a molecular weight of 717.96 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 165391361
• Molecular Formula: C44H55N5O4
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.43
• IUPAC Name: (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
• SMILES: CC(C)CC[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C44H55N5O4/c1-29(2)3-4-31-5-6-33-26-37(50)12-14-38(33)42(31)32-7-9-35(10-8-32)47-19-17-30(18-20-47)27-46-21-23-48(24-22-46)36-11-13-39-34(25-36)28-49(44(39)53)40-15-16-41(51)45-43(40)52/h7-14,25-26,29-31,40,42,50H,3-6,15-24,27-28H2,1-2H3,(H,45,51,52)/t31-,40-,42+/m0/s1
• InChIKey: POPVQFOAYYPETQ-VLDLSEFXSA-N
• XLogP: 6.32
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CC[C@H]1CCc2cc(O)ccc2[C@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of (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?

The InChIKey is POPVQFOAYYPETQ-VLDLSEFXSA-N. The full InChI is InChI=1S/C44H55N5O4/c1-29(2)3-4-31-5-6-33-26-37(50)12-14-38(33)42(31)32-7-9-35(10-8-32)47-19-17-30(18-20-47)27-46-21-23-48(24-22-46)36-11-13-39-34(25-36)28-49(44(39)53)40-15-16-41(51)45-43(40)52/h7-14,25-26,29-31,40,42,50H,3-6,15-24,27-28H2,1-2H3,(H,45,51,52)/t31-,40-,42+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 717.96 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 165391361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).