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

C30H37N5O4 — CID 156500481

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

3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500481) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500481
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCC4CCCCN4Cc4ccc(N5CCNCC5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H37N5O4/c36-28-11-10-27(29(37)32-28)35-19-22-17-25(8-9-26(22)30(35)38)39-20-24-3-1-2-14-34(24)18-21-4-6-23(7-5-21)33-15-12-31-13-16-33/h4-9,17,24,27,31H,1-3,10-16,18-20H2,(H,32,36,37)
• InChIKey: PTRJPMOSPRPXHA-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
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-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500481) is 3-[3-oxo-6-[[1-[(4-piperazin-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-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCC4CCCCN4Cc4ccc(N5CCNCC5)cc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is PTRJPMOSPRPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c36-28-11-10-27(29(37)32-28)35-19-22-17-25(8-9-26(22)30(35)38)39-20-24-3-1-2-14-34(24)18-21-4-6-23(7-5-21)33-15-12-31-13-16-33/h4-9,17,24,27,31H,1-3,10-16,18-20H2,(H,32,36,37).

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

3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.66 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).