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

C30H36N4O5 — CID 156511979

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

3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156511979) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156511979
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(N5CCOCC5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H36N4O5/c35-28-11-10-27(29(36)31-28)34-19-22-17-25(8-9-26(22)30(34)37)39-20-24-3-1-2-12-33(24)18-21-4-6-23(7-5-21)32-13-15-38-16-14-32/h4-9,17,24,27H,1-3,10-16,18-20H2,(H,31,35,36)/t24-,27?/m1/s1
• InChIKey: VJFBGALUNONBAH-DXDQHDRFSA-N
• XLogP: 2.72
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156511979) is 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(N5CCOCC5)cc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is VJFBGALUNONBAH-DXDQHDRFSA-N. The full InChI is InChI=1S/C30H36N4O5/c35-28-11-10-27(29(36)31-28)34-19-22-17-25(8-9-26(22)30(34)37)39-20-24-3-1-2-12-33(24)18-21-4-6-23(7-5-21)32-13-15-38-16-14-32/h4-9,17,24,27H,1-3,10-16,18-20H2,(H,31,35,36)/t24-,27?/m1/s1.

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

3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 532.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156511979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).