(3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C50H54N4O5 — CID 170729078

About (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170729078) has the molecular formula C50H54N4O5 and a molecular weight of 791.00 g/mol. Its IUPAC name is (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170729078
• Molecular Formula: C50H54N4O5
• Molecular Weight: 791.00 g/mol
• Exact Mass: 790.41
• IUPAC Name: (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C50H54N4O5/c55-37-11-13-39-35(26-37)8-12-38(33-4-2-1-3-5-33)45(39)34-6-9-36(10-7-34)53-29-49(30-53)20-18-32(19-21-49)27-52-24-22-50(23-25-52)31-59-46-41-28-54(43-16-17-44(56)51-47(43)57)48(58)40(41)14-15-42(46)50/h1-7,9-11,13-15,26,32,38,43,45,55H,8,12,16-25,27-31H2,(H,51,56,57)/t38-,43+,45+/m1/s1
• InChIKey: MWQUPRSQYJGFTN-HNJMUSKZSA-N
• XLogP: 7.44
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	7.44
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-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170729078) is (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is MWQUPRSQYJGFTN-HNJMUSKZSA-N. The full InChI is InChI=1S/C50H54N4O5/c55-37-11-13-39-35(26-37)8-12-38(33-4-2-1-3-5-33)45(39)34-6-9-36(10-7-34)53-29-49(30-53)20-18-32(19-21-49)27-52-24-22-50(23-25-52)31-59-46-41-28-54(43-16-17-44(56)51-47(43)57)48(58)40(41)14-15-42(46)50/h1-7,9-11,13-15,26,32,38,43,45,55H,8,12,16-25,27-31H2,(H,51,56,57)/t38-,43+,45+/m1/s1.

What are the key properties of (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 791.00 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).