3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C43H44N4O4 — CID 171719891

About 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171719891) has the molecular formula C43H44N4O4 and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171719891
• Molecular Formula: C43H44N4O4
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.34
• IUPAC Name: 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc4c(cc3C2=O)CN(CC2CCN(c3ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc3)CC2)C4)C(=O)N1
• InChI: InChI=1S/C43H44N4O4/c48-35-11-13-37-30(21-35)8-12-36(28-4-2-1-3-5-28)41(37)29-6-9-34(10-7-29)46-18-16-27(17-19-46)23-45-24-31-20-33-26-47(39-14-15-40(49)44-42(39)50)43(51)38(33)22-32(31)25-45/h1-7,9-11,13,20-22,27,36,39,41,48H,8,12,14-19,23-26H2,(H,44,49,50)/t36-,39?,41+/m1/s1
• InChIKey: WKIBLKOMPQUDOP-CONNHYNKSA-N
• XLogP: 6.25
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 171719891) is 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)CN(CC2CCN(c3ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc3)CC2)C4)C(=O)N1.

What is the InChIKey of 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WKIBLKOMPQUDOP-CONNHYNKSA-N. The full InChI is InChI=1S/C43H44N4O4/c48-35-11-13-37-30(21-35)8-12-36(28-4-2-1-3-5-28)41(37)29-6-9-34(10-7-29)46-18-16-27(17-19-46)23-45-24-31-20-33-26-47(39-14-15-40(49)44-42(39)50)43(51)38(33)22-32(31)25-45/h1-7,9-11,13,20-22,27,36,39,41,48H,8,12,14-19,23-26H2,(H,44,49,50)/t36-,39?,41+/m1/s1.

What are the key properties of 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 680.85 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171719891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).