3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H54N6O5 — CID 167300831

About 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167300831) has the molecular formula C40H54N6O5 and a molecular weight of 698.91 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167300831
• Molecular Formula: C40H54N6O5
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.42
• IUPAC Name: 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C\NC)c1cc(OC)c(CN2CCC(CN3CCC4(CC3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)c(OC)c1
• InChI: InChI=1S/C40H54N6O5/c1-5-28(21-41-2)30-18-35(50-3)33(36(19-30)51-4)24-43-14-10-27(11-15-43)22-44-16-12-40(13-17-44)25-45(26-40)31-7-6-29-23-46(39(49)32(29)20-31)34-8-9-37(47)42-38(34)48/h6-7,18-21,27,34,41H,5,8-17,22-26H2,1-4H3,(H,42,47,48)/b28-21+
• InChIKey: XWXFDWOIIHBSHR-SGWCAAJKSA-N
• XLogP: 4.25
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167300831) is 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C\NC)c1cc(OC)c(CN2CCC(CN3CCC4(CC3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)c(OC)c1.

What is the InChIKey of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XWXFDWOIIHBSHR-SGWCAAJKSA-N. The full InChI is InChI=1S/C40H54N6O5/c1-5-28(21-41-2)30-18-35(50-3)33(36(19-30)51-4)24-43-14-10-27(11-15-43)22-44-16-12-40(13-17-44)25-45(26-40)31-7-6-29-23-46(39(49)32(29)20-31)34-8-9-37(47)42-38(34)48/h6-7,18-21,27,34,41H,5,8-17,22-26H2,1-4H3,(H,42,47,48)/b28-21+.

What are the key properties of 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 698.91 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[[1-[[2,6-dimethoxy-4-[(E)-1-(methylamino)but-1-en-2-yl]phenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167300831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).