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

C31H38N4O4 — CID 156500702

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

3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500702) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500702
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(N5CCCCC5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H38N4O4/c36-29-14-13-28(30(37)32-29)35-20-23-18-26(11-12-27(23)31(35)38)39-21-25-6-2-5-17-34(25)19-22-7-9-24(10-8-22)33-15-3-1-4-16-33/h7-12,18,25,28H,1-6,13-17,19-21H2,(H,32,36,37)/t25-,28?/m1/s1
• InChIKey: YMHQRQIVWNGUMS-RXVAYIKUSA-N
• XLogP: 3.87
• TPSA: 82.19 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	530.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500702) is 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(N5CCCCC5)cc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is YMHQRQIVWNGUMS-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H38N4O4/c36-29-14-13-28(30(37)32-29)35-20-23-18-26(11-12-27(23)31(35)38)39-21-25-6-2-5-17-34(25)19-22-7-9-24(10-8-22)33-15-3-1-4-16-33/h7-12,18,25,28H,1-6,13-17,19-21H2,(H,32,36,37)/t25-,28?/m1/s1.

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

3-[3-oxo-6-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 530.67 g/mol, XLogP of 3.87, 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-[[(2R)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).