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

C45H46N4O6 — CID 170729915

About (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione (PubChem CID 170729915) has the molecular formula C45H46N4O6 and a molecular weight of 738.89 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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170729915
• Molecular Formula: C45H46N4O6
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.34
• 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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OCC2(CN(CC3CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC3)C2)O4)C(=O)N1
• InChI: InChI=1S/C45H46N4O6/c50-34-11-13-36-31(20-34)8-12-35(29-4-2-1-3-5-29)42(36)30-6-9-33(10-7-30)48-18-16-28(17-19-48)23-47-25-45(26-47)27-54-39-22-37-32(21-40(39)55-45)24-49(44(37)53)38-14-15-41(51)46-43(38)52/h1-7,9-11,13,20-22,28,35,38,42,50H,8,12,14-19,23-27H2,(H,46,51,52)/t35-,38+,42+/m1/s1
• InChIKey: RYKVQKQZVWUSEM-IHWNKLTDSA-N
• XLogP: 5.76
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	5.76
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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione (CID 170729915) is (3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OCC2(CN(CC3CCN(c5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC3)C2)O4)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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione?

The InChIKey is RYKVQKQZVWUSEM-IHWNKLTDSA-N. The full InChI is InChI=1S/C45H46N4O6/c50-34-11-13-36-31(20-34)8-12-35(29-4-2-1-3-5-29)42(36)30-6-9-33(10-7-30)48-18-16-28(17-19-48)23-47-25-45(26-47)27-54-39-22-37-32(21-40(39)55-45)24-49(44(37)53)38-14-15-41(51)46-43(38)52/h1-7,9-11,13,20-22,28,35,38,42,50H,8,12,14-19,23-27H2,(H,46,51,52)/t35-,38+,42+/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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione has a molecular weight of 738.89 g/mol, XLogP of 5.76, 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]-8-oxospiro[2,6-dihydro-[1,4]dioxino[2,3-f]isoindole-3,3'-azetidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).