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

C31H35N3O5 — CID 156500837

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

3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500837) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500837
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5=CCOCC5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H35N3O5/c35-29-11-10-28(30(36)32-29)34-19-24-17-26(8-9-27(24)31(34)37)39-20-25-3-1-2-14-33(25)18-21-4-6-22(7-5-21)23-12-15-38-16-13-23/h4-9,12,17,25,28H,1-3,10-11,13-16,18-20H2,(H,32,35,36)/t25-,28?/m1/s1
• InChIKey: CRUSITLXODVELF-RXVAYIKUSA-N
• XLogP: 3.68
• TPSA: 88.18 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	529.64
LogP ≤ 5	3.68
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-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500837) is 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]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-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5=CCOCC5)cc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is CRUSITLXODVELF-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H35N3O5/c35-29-11-10-28(30(36)32-29)34-19-24-17-26(8-9-27(24)31(34)37)39-20-25-3-1-2-14-33(25)18-21-4-6-22(7-5-21)23-12-15-38-16-13-23/h4-9,12,17,25,28H,1-3,10-11,13-16,18-20H2,(H,32,35,36)/t25-,28?/m1/s1.

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

3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.64 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).