3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33N5O5 — CID 162769911

About 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162769911) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162769911
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)OC(=O)Nc4ncccc45)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33N5O5/c35-24-11-10-23(26(36)31-24)34-18-21-19(7-4-8-20(21)27(34)37)6-2-1-3-15-33-16-12-29(13-17-33)22-9-5-14-30-25(22)32-28(38)39-29/h4-5,7-9,14,23H,1-3,6,10-13,15-18H2,(H,30,32,38)(H,31,35,36)
• InChIKey: WPNNRIRAMJJMNH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 120.94 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	531.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162769911) is 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CCCCCN4CCC5(CC4)OC(=O)Nc4ncccc45)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WPNNRIRAMJJMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c35-24-11-10-23(26(36)31-24)34-18-21-19(7-4-8-20(21)27(34)37)6-2-1-3-15-33-16-12-29(13-17-33)22-9-5-14-30-25(22)32-28(38)39-29/h4-5,7-9,14,23H,1-3,6,10-13,15-18H2,(H,30,32,38)(H,31,35,36).

What are the key properties of 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[5-(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)pentyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162769911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).