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

C31H39N5O4 — CID 156500784

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

3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500784) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500784
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CCN(c2ccc(CN3CCCC[C@@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C31H39N5O4/c1-33-14-16-34(17-15-33)24-7-5-22(6-8-24)19-35-13-3-2-4-25(35)21-40-26-9-10-27-23(18-26)20-36(31(27)39)28-11-12-29(37)32-30(28)38/h5-10,18,25,28H,2-4,11-17,19-21H2,1H3,(H,32,37,38)/t25-,28?/m1/s1
• InChIKey: KVQYXUGMBCLARI-RXVAYIKUSA-N
• XLogP: 2.63
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.63
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500784) is 3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(c2ccc(CN3CCCC[C@@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

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

The InChIKey is KVQYXUGMBCLARI-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-33-14-16-34(17-15-33)24-7-5-22(6-8-24)19-35-13-3-2-4-25(35)21-40-26-9-10-27-23(18-26)20-36(31(27)39)28-11-12-29(37)32-30(28)38/h5-10,18,25,28H,2-4,11-17,19-21H2,1H3,(H,32,37,38)/t25-,28?/m1/s1.

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

3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 545.68 g/mol, XLogP of 2.63, 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-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).