3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H34N6O3 — CID 166143414

About 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166143414) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166143414
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ccc(N2CCC(N3CC4(CN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)C3)CC2)cc1
• InChI: InChI=1S/C29H34N6O3/c30-19-4-6-20(7-5-19)32-12-10-21(11-13-32)33-15-29(16-33)17-34(18-29)24-3-1-2-22-23(24)14-35(28(22)38)25-8-9-26(36)31-27(25)37/h1-7,21,25H,8-18,30H2,(H,31,36,37)
• InChIKey: RAQZWCZUKZTQKW-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166143414) is 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc(N2CCC(N3CC4(CN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)C3)CC2)cc1.

What is the InChIKey of 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RAQZWCZUKZTQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c30-19-4-6-20(7-5-19)32-12-10-21(11-13-32)33-15-29(16-33)17-34(18-29)24-3-1-2-22-23(24)14-35(28(22)38)25-8-9-26(36)31-27(25)37/h1-7,21,25H,8-18,30H2,(H,31,36,37).

What are the key properties of 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 514.63 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).