3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H36N6O5 — CID 170359293

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

3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170359293) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170359293
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(C(=O)N2CCC(N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1N
• InChI: InChI=1S/C30H36N6O5/c1-41-26-17-19(2-5-24(26)31)29(39)35-10-8-21(9-11-35)33-12-14-34(15-13-33)22-3-4-23-20(16-22)18-36(30(23)40)25-6-7-27(37)32-28(25)38/h2-5,16-17,21,25H,6-15,18,31H2,1H3,(H,32,37,38)
• InChIKey: ITSDKPUSPFYFEA-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170359293) is 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C(=O)N2CCC(N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1N.

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

The InChIKey is ITSDKPUSPFYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-41-26-17-19(2-5-24(26)31)29(39)35-10-8-21(9-11-35)33-12-14-34(15-13-33)22-3-4-23-20(16-22)18-36(30(23)40)25-6-7-27(37)32-28(25)38/h2-5,16-17,21,25H,6-15,18,31H2,1H3,(H,32,37,38).

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

3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 560.66 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170359293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).