3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

C52H58N4O5 — CID 177120346

About 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (PubChem CID 177120346) has the molecular formula C52H58N4O5 and a molecular weight of 819.06 g/mol. Its IUPAC name is 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• PubChem CID: 177120346
• Molecular Formula: C52H58N4O5
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.44
• IUPAC Name: 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc4c(c3C2=O)OCC2(CCN(C3CCC5(CC3)CCN(c3ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc3)CC5)CC2)C4)C(=O)N1
• InChI: InChI=1S/C52H58N4O5/c57-41-13-15-43-36(30-41)10-14-42(34-4-2-1-3-5-34)46(43)35-8-11-39(12-9-35)54-26-22-51(23-27-54)20-18-40(19-21-51)55-28-24-52(25-29-55)31-37-6-7-38-32-56(44-16-17-45(58)53-49(44)59)50(60)47(38)48(37)61-33-52/h1-9,11-13,15,30,40,42,44,46,57H,10,14,16-29,31-33H2,(H,53,58,59)/t42-,44?,46+/m1/s1
• InChIKey: IPSFXUXUUDCSMX-NDXGFXIJSA-N
• XLogP: 8.26
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	8.26
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 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (CID 177120346) is 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc4c(c3C2=O)OCC2(CCN(C3CCC5(CC3)CCN(c3ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc3)CC5)CC2)C4)C(=O)N1.

What is the InChIKey of 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The InChIKey is IPSFXUXUUDCSMX-NDXGFXIJSA-N. The full InChI is InChI=1S/C52H58N4O5/c57-41-13-15-43-36(30-41)10-14-42(34-4-2-1-3-5-34)46(43)35-8-11-39(12-9-35)54-26-22-51(23-27-54)20-18-40(19-21-51)55-28-24-52(25-29-55)31-37-6-7-38-32-56(44-16-17-45(58)53-49(44)59)50(60)47(38)48(37)61-33-52/h1-9,11-13,15,30,40,42,44,46,57H,10,14,16-29,31-33H2,(H,53,58,59)/t42-,44?,46+/m1/s1.

What are the key properties of 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione has a molecular weight of 819.06 g/mol, XLogP of 8.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-9-oxospiro[4,7-dihydro-2H-pyrano[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 177120346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).