(3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C50H55FN4O7 — CID 170729510

About (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170729510) has the molecular formula C50H55FN4O7 and a molecular weight of 843.01 g/mol. Its IUPAC name is (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-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-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170729510
• Molecular Formula: C50H55FN4O7
• Molecular Weight: 843.01 g/mol
• Exact Mass: 842.41
• IUPAC Name: (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(CCN3CCC4(CC3)COc3c4cc(OC)c4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C50H55FN4O7/c1-60-42-27-41(39(51)25-36(42)45-34(31-6-4-3-5-7-31)10-8-32-24-33(56)9-11-35(32)45)54-20-15-30(16-21-54)14-19-53-22-17-50(18-23-53)29-62-47-37-28-55(40-12-13-44(57)52-48(40)58)49(59)46(37)43(61-2)26-38(47)50/h3-7,9,11,24-27,30,34,40,45,56H,8,10,12-23,28-29H2,1-2H3,(H,52,57,58)/t34-,40+,45+/m1/s1
• InChIKey: GTRHHYHNOQBIST-ANFBDSDOSA-N
• XLogP: 7.20
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.01
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-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-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170729510) is (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-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-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-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-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is COc1cc(N2CCC(CCN3CCC4(CC3)COc3c4cc(OC)c4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.

What is the InChIKey of (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is GTRHHYHNOQBIST-ANFBDSDOSA-N. The full InChI is InChI=1S/C50H55FN4O7/c1-60-42-27-41(39(51)25-36(42)45-34(31-6-4-3-5-7-31)10-8-32-24-33(56)9-11-35(32)45)54-20-15-30(16-21-54)14-19-53-22-17-50(18-23-53)29-62-47-37-28-55(40-12-13-44(57)52-48(40)58)49(59)46(37)43(61-2)26-38(47)50/h3-7,9,11,24-27,30,34,40,45,56H,8,10,12-23,28-29H2,1-2H3,(H,52,57,58)/t34-,40+,45+/m1/s1.

What are the key properties of (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 843.01 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[2-[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperidin-4-yl]ethyl]-5-methoxy-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).