4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C49H55N3O5 — CID 159297772

About 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159297772) has the molecular formula C49H55N3O5 and a molecular weight of 766.00 g/mol. Its IUPAC name is 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159297772
• Molecular Formula: C49H55N3O5
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.41
• IUPAC Name: 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)N(CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)C1CC(Oc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)C1
• InChI: InChI=1S/C49H55N3O5/c1-31(2)51(38-26-42(27-38)57-41-15-18-45-36(25-41)30-52(49(45)56)46-19-14-40(54)28-47(46)55)29-32-20-22-50(23-21-32)37-11-8-34(9-12-37)48-43(33-6-4-3-5-7-33)16-10-35-24-39(53)13-17-44(35)48/h3-9,11-13,15,17-18,24-25,31-32,38,42-43,46,48,53H,10,14,16,19-23,26-30H2,1-2H3/t38?,42?,43-,46?,48+/m1/s1
• InChIKey: MUTCBNFQJHYHLA-UEQGQTCFSA-N
• XLogP: 8.44
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159297772) is 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)N(CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1)C1CC(Oc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)C1.

What is the InChIKey of 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is MUTCBNFQJHYHLA-UEQGQTCFSA-N. The full InChI is InChI=1S/C49H55N3O5/c1-31(2)51(38-26-42(27-38)57-41-15-18-45-36(25-41)30-52(49(45)56)46-19-14-40(54)28-47(46)55)29-32-20-22-50(23-21-32)37-11-8-34(9-12-37)48-43(33-6-4-3-5-7-33)16-10-35-24-39(53)13-17-44(35)48/h3-9,11-13,15,17-18,24-25,31-32,38,42-43,46,48,53H,10,14,16,19-23,26-30H2,1-2H3/t38?,42?,43-,46?,48+/m1/s1.

What are the key properties of 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 766.00 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159297772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).