(3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C28H29FN4O7 — CID 58053231

About (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053231) has the molecular formula C28H29FN4O7 and a molecular weight of 552.56 g/mol. Its IUPAC name is (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053231
• Molecular Formula: C28H29FN4O7
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.20
• IUPAC Name: (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCC(OC)(OC)CC5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H29FN4O7/c1-37-19-5-4-16-14-33(25(35)23(16)24(19)29)15-27(13-22(34)31-26(27)36)20-12-17-18(40-20)6-7-21(30-17)32-10-8-28(38-2,39-3)9-11-32/h4-7,12H,8-11,13-15H2,1-3H3,(H,31,34,36)/t27-/m1/s1
• InChIKey: YBPURXJVKLYXSC-HHHXNRCGSA-N
• XLogP: 2.51
• TPSA: 123.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053231) is (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCC(OC)(OC)CC5)ccc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is YBPURXJVKLYXSC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29FN4O7/c1-37-19-5-4-16-14-33(25(35)23(16)24(19)29)15-27(13-22(34)31-26(27)36)20-12-17-18(40-20)6-7-21(30-17)32-10-8-28(38-2,39-3)9-11-32/h4-7,12H,8-11,13-15H2,1-3H3,(H,31,34,36)/t27-/m1/s1.

What are the key properties of (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

(3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 552.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-(4,4-dimethoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).