methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

C28H30FN5O5 — CID 170649458

About methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 170649458) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 170649458
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: COC(=O)N1CC2CCCN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2C1
• InChI: InChI=1S/C28H30FN5O5/c1-39-28(38)33-12-17-3-2-10-32(22(17)15-33)13-18-8-9-30-25(24(18)29)16-4-5-20-19(11-16)14-34(27(20)37)21-6-7-23(35)31-26(21)36/h4-5,8-9,11,17,21-22H,2-3,6-7,10,12-15H2,1H3,(H,31,35,36)
• InChIKey: NOXDHHDXLZPFHY-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 170649458) is methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is COC(=O)N1CC2CCCN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2C1.

What is the InChIKey of methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is NOXDHHDXLZPFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-39-28(38)33-12-17-3-2-10-32(22(17)15-33)13-18-8-9-30-25(24(18)29)16-4-5-20-19(11-16)14-34(27(20)37)21-6-7-23(35)31-26(21)36/h4-5,8-9,11,17,21-22H,2-3,6-7,10,12-15H2,1H3,(H,31,35,36).

What are the key properties of methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?

methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 170649458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).