3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C30H34N4O5 — CID 156500836

About 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500836) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500836
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCC4CCCCN4Cc4ccc(N5CCCC5=O)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H34N4O5/c35-27-13-12-26(29(37)31-27)34-18-21-16-24(10-11-25(21)30(34)38)39-19-23-4-1-2-14-32(23)17-20-6-8-22(9-7-20)33-15-3-5-28(33)36/h6-11,16,23,26H,1-5,12-15,17-19H2,(H,31,35,37)
• InChIKey: GMSRIMVHZSTKRG-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500836) is 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCC4CCCCN4Cc4ccc(N5CCCC5=O)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GMSRIMVHZSTKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c35-27-13-12-26(29(37)31-27)34-18-21-16-24(10-11-25(21)30(34)38)39-19-23-4-1-2-14-32(23)17-20-6-8-22(9-7-20)33-15-3-5-28(33)36/h6-11,16,23,26H,1-5,12-15,17-19H2,(H,31,35,37).

What are the key properties of 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 530.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).