(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

C46H57N5O4 — CID 170706379

About (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

(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 (PubChem CID 170706379) has the molecular formula C46H57N5O4 and a molecular weight of 743.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170706379
• Molecular Formula: C46H57N5O4
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.44
• IUPAC Name: (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
• SMILES: Cc1cc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1C1CCCCC1
• InChI: InChI=1S/C46H57N5O4/c1-30-25-35(8-12-38(30)44-39(32-5-3-2-4-6-32)11-7-33-27-37(52)10-14-40(33)44)49-19-17-31(18-20-49)28-48-21-23-50(24-22-48)36-9-13-41-34(26-36)29-51(46(41)55)42-15-16-43(53)47-45(42)54/h8-10,12-14,25-27,31-32,39,42,44,52H,2-7,11,15-24,28-29H2,1H3,(H,47,53,54)/t39-,42-,44+/m0/s1
• InChIKey: WGFOSQXUHKMVBS-BZOYLYBLSA-N
• XLogP: 6.77
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	6.77
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-[(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1C1CCCCC1.

What is the InChIKey of (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?

The InChIKey is WGFOSQXUHKMVBS-BZOYLYBLSA-N. The full InChI is InChI=1S/C46H57N5O4/c1-30-25-35(8-12-38(30)44-39(32-5-3-2-4-6-32)11-7-33-27-37(52)10-14-40(33)44)49-19-17-31(18-20-49)28-48-21-23-50(24-22-48)36-9-13-41-34(26-36)29-51(46(41)55)42-15-16-43(53)47-45(42)54/h8-10,12-14,25-27,31-32,39,42,44,52H,2-7,11,15-24,28-29H2,1H3,(H,47,53,54)/t39-,42-,44+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 743.99 g/mol, XLogP of 6.77, 7 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-[(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 is sourced from PubChem (CID 170706379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).