3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione

C31H39F3N4O4 — CID 169093844

About 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione

3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093844) has the molecular formula C31H39F3N4O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 169093844
• Molecular Formula: C31H39F3N4O4
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.29
• IUPAC Name: 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(C(F)(F)F)nc3cccc(OCCCCCCCNC45CC6CC(CC(C6)C4)C5)c3c2=O)C(=O)N1
• InChI: InChI=1S/C31H39F3N4O4/c32-31(33,34)29-36-22-7-6-8-24(26(22)28(41)38(29)23-9-10-25(39)37-27(23)40)42-12-5-3-1-2-4-11-35-30-16-19-13-20(17-30)15-21(14-19)18-30/h6-8,19-21,23,35H,1-5,9-18H2,(H,37,39,40)
• InChIKey: XBMLROBMWLBRRC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	5.28
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-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione (CID 169093844) is 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(C(F)(F)F)nc3cccc(OCCCCCCCNC45CC6CC(CC(C6)C4)C5)c3c2=O)C(=O)N1.

What is the InChIKey of 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is XBMLROBMWLBRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O4/c32-31(33,34)29-36-22-7-6-8-24(26(22)28(41)38(29)23-9-10-25(39)37-27(23)40)42-12-5-3-1-2-4-11-35-30-16-19-13-20(17-30)15-21(14-19)18-30/h6-8,19-21,23,35H,1-5,9-18H2,(H,37,39,40).

What are the key properties of 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione?

3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 588.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).