(3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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

C46H51N5O4 — CID 170706363

About (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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

(3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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 (PubChem CID 170706363) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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
• PubChem CID: 170706363
• Molecular Formula: C46H51N5O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.39
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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
• SMILES: C[C@H]1C[C@@H](c2ccccc2)[C@@H](c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c2ccc(O)cc21
• InChI: InChI=1S/C46H51N5O4/c1-30-25-41(32-5-3-2-4-6-32)44(39-14-12-37(52)27-40(30)39)33-7-9-35(10-8-33)49-19-17-31(18-20-49)28-48-21-23-50(24-22-48)36-11-13-38-34(26-36)29-51(46(38)55)42-15-16-43(53)47-45(42)54/h2-14,26-27,30-31,41-42,44,52H,15-25,28-29H2,1H3,(H,47,53,54)/t30-,41-,42-,44-/m0/s1
• InChIKey: HLFDCPWJGMJPMW-VLVLWMMUSA-N
• XLogP: 6.61
• 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	737.95
LogP ≤ 5	6.61
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,2R,4S)-6-hydroxy-4-methyl-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?

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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 170706363) is (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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?

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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 is C[C@H]1C[C@@H](c2ccccc2)[C@@H](c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c2ccc(O)cc21.

What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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?

The InChIKey is HLFDCPWJGMJPMW-VLVLWMMUSA-N. The full InChI is InChI=1S/C46H51N5O4/c1-30-25-41(32-5-3-2-4-6-32)44(39-14-12-37(52)27-40(30)39)33-7-9-35(10-8-33)49-19-17-31(18-20-49)28-48-21-23-50(24-22-48)36-11-13-38-34(26-36)29-51(46(38)55)42-15-16-43(53)47-45(42)54/h2-14,26-27,30-31,41-42,44,52H,15-25,28-29H2,1H3,(H,47,53,54)/t30-,41-,42-,44-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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?

(3S)-3-[6-[4-[[1-[4-[(1S,2R,4S)-6-hydroxy-4-methyl-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 has a molecular weight of 737.95 g/mol, XLogP of 6.61, 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,2R,4S)-6-hydroxy-4-methyl-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 is sourced from PubChem (CID 170706363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).