(3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

C47H50N4O6 — CID 170927711

About (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione

(3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (PubChem CID 170927711) has the molecular formula C47H50N4O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• PubChem CID: 170927711
• Molecular Formula: C47H50N4O6
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.37
• IUPAC Name: (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OCC3(CCN(CC5CCN(c6ccc(C7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC3)O4)C2=O)C(=O)N1
• InChI: InChI=1S/C47H50N4O6/c52-35-11-13-37-33(26-35)8-12-36(31-4-2-1-3-5-31)43(37)32-6-9-34(10-7-32)50-22-18-30(19-23-50)27-49-24-20-47(21-25-49)29-56-44-39-28-51(40-15-17-42(53)48-45(40)54)46(55)38(39)14-16-41(44)57-47/h1-7,9-11,13-14,16,26,30,36,40,43,52H,8,12,15,17-25,27-29H2,(H,48,53,54)/t36-,40+,43?/m1/s1
• InChIKey: MWTGCEIKVZRBPS-SGERHACVSA-N
• XLogP: 6.54
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	6.54
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 (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione (CID 170927711) is (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC3(CCN(CC5CCN(c6ccc(C7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC3)O4)C2=O)C(=O)N1.

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

The InChIKey is MWTGCEIKVZRBPS-SGERHACVSA-N. The full InChI is InChI=1S/C47H50N4O6/c52-35-11-13-37-33(26-35)8-12-36(31-4-2-1-3-5-31)43(37)32-6-9-34(10-7-32)50-22-18-30(19-23-50)27-49-24-20-47(21-25-49)29-56-44-39-28-51(40-15-17-42(53)48-45(40)54)46(55)38(39)14-16-41(44)57-47/h1-7,9-11,13-14,16,26,30,36,40,43,52H,8,12,15,17-25,27-29H2,(H,48,53,54)/t36-,40+,43?/m1/s1.

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

(3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione has a molecular weight of 766.94 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-7-oxospiro[2,9-dihydro-[1,4]dioxino[2,3-e]isoindole-3,4'-piperidine]-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 170927711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).