2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione

C43H38N8O5 — CID 178178851

About 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione

2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 178178851) has the molecular formula C43H38N8O5 and a molecular weight of 746.83 g/mol. Its IUPAC name is 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
• PubChem CID: 178178851
• Molecular Formula: C43H38N8O5
• Molecular Weight: 746.83 g/mol
• Exact Mass: 746.30
• IUPAC Name: 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CC[C@@H](N2C(=O)c3ccc(N4CC(CN5CC(c6ccc(-n7cc(-c8ccc9c(c8)CC/C9=N/O)c(-c8ccncc8)n7)cc6)C5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H38N8O5/c52-39-12-11-38(41(53)45-39)51-42(54)34-9-7-32(18-35(34)43(51)55)49-20-25(21-49)19-48-22-30(23-48)26-1-5-31(6-2-26)50-24-36(40(46-50)27-13-15-44-16-14-27)29-3-8-33-28(17-29)4-10-37(33)47-56/h1-3,5-9,13-18,24-25,30,38,56H,4,10-12,19-23H2,(H,45,52,53)/b47-37-/t38-/m1/s1
• InChIKey: SBJDTWGQQJRBOJ-XRFHUYSLSA-N
• XLogP: 4.66
• TPSA: 153.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione (CID 178178851) is 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione is O=C1CC[C@@H](N2C(=O)c3ccc(N4CC(CN5CC(c6ccc(-n7cc(-c8ccc9c(c8)CC/C9=N/O)c(-c8ccncc8)n7)cc6)C5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?

The InChIKey is SBJDTWGQQJRBOJ-XRFHUYSLSA-N. The full InChI is InChI=1S/C43H38N8O5/c52-39-12-11-38(41(53)45-39)51-42(54)34-9-7-32(18-35(34)43(51)55)49-20-25(21-49)19-48-22-30(23-48)26-1-5-31(6-2-26)50-24-36(40(46-50)27-13-15-44-16-14-27)29-3-8-33-28(17-29)4-10-37(33)47-56/h1-3,5-9,13-18,24-25,30,38,56H,4,10-12,19-23H2,(H,45,52,53)/b47-37-/t38-/m1/s1.

What are the key properties of 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione?

2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 746.83 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-2,6-dioxopiperidin-3-yl]-5-[3-[[3-[4-[4-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 178178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).