3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C49H51N5O6 — CID 170728849

About 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170728849) has the molecular formula C49H51N5O6 and a molecular weight of 805.98 g/mol. Its IUPAC name is 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170728849
• Molecular Formula: C49H51N5O6
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.38
• IUPAC Name: 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(C(=O)CN4CCC5(C4)CN(c4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C49H51N5O6/c55-35-11-13-37-33(24-35)8-12-36(31-4-2-1-3-5-31)44(37)32-6-9-34(10-7-32)53-28-48(29-53)18-21-51(27-48)26-43(57)52-22-19-49(20-23-52)30-60-45-39-25-54(41-16-17-42(56)50-46(41)58)47(59)38(39)14-15-40(45)49/h1-7,9-11,13-15,24,36,41,44,55H,8,12,16-23,25-30H2,(H,50,56,58)/t36-,41?,44+/m1/s1
• InChIKey: GEPSKHUTQWAYMS-KUYBGKRPSA-N
• XLogP: 5.48
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170728849) is 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(C(=O)CN4CCC5(C4)CN(c4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is GEPSKHUTQWAYMS-KUYBGKRPSA-N. The full InChI is InChI=1S/C49H51N5O6/c55-35-11-13-37-33(24-35)8-12-36(31-4-2-1-3-5-31)44(37)32-6-9-34(10-7-32)53-28-48(29-53)18-21-51(27-48)26-43(57)52-22-19-49(20-23-52)30-60-45-39-25-54(41-16-17-42(56)50-46(41)58)47(59)38(39)14-15-40(45)49/h1-7,9-11,13-15,24,36,41,44,55H,8,12,16-23,25-30H2,(H,50,56,58)/t36-,41?,44+/m1/s1.

What are the key properties of 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 805.98 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).