tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

C26H34ClN3O5Si — CID 58482409

About tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 58482409) has the molecular formula C26H34ClN3O5Si and a molecular weight of 532.11 g/mol. Its IUPAC name is tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 58482409
• Molecular Formula: C26H34ClN3O5Si
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.20
• IUPAC Name: tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(C#C[Si](C)(C)C)c(Cl)cc2c1=O
• InChI: InChI=1S/C26H34ClN3O5Si/c1-26(2,3)35-25(34)30-10-7-8-23(32)22(30)13-18(31)15-29-16-28-21-12-17(9-11-36(4,5)6)20(27)14-19(21)24(29)33/h12,14,16,22-23,32H,7-8,10,13,15H2,1-6H3
• InChIKey: HBZYPNLSHMSHHN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (CID 58482409) is tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(C#C[Si](C)(C)C)c(Cl)cc2c1=O.

What is the InChIKey of tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is HBZYPNLSHMSHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O5Si/c1-26(2,3)35-25(34)30-10-7-8-23(32)22(30)13-18(31)15-29-16-28-21-12-17(9-11-36(4,5)6)20(27)14-19(21)24(29)33/h12,14,16,22-23,32H,7-8,10,13,15H2,1-6H3.

What are the key properties of tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 532.11 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58482409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).