N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

C37H41ClN4O4Si — CID 77272385

About N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (PubChem CID 77272385) has the molecular formula C37H41ClN4O4Si and a molecular weight of 669.30 g/mol. Its IUPAC name is N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
• PubChem CID: 77272385
• Molecular Formula: C37H41ClN4O4Si
• Molecular Weight: 669.30 g/mol
• Exact Mass: 668.26
• IUPAC Name: N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
• SMILES: CC1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc3c(C(=O)NCc4ccccc4)noc3c2Cl)CC(C)O1
• InChI: InChI=1S/C37H41ClN4O4Si/c1-25-22-42(23-26(2)45-25)34-30(24-44-47(37(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29)40-32-33(41-46-35(32)31(34)38)36(43)39-21-27-15-9-6-10-16-27/h6-20,25-26H,21-24H2,1-5H3,(H,39,43)
• InChIKey: DQDLCPJEOFONJX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.30
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?

The IUPAC name of N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (CID 77272385) is N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.

What is the SMILES notation for N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?

The canonical SMILES for N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is CC1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc3c(C(=O)NCc4ccccc4)noc3c2Cl)CC(C)O1.

What is the InChIKey of N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?

The InChIKey is DQDLCPJEOFONJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O4Si/c1-25-22-42(23-26(2)45-25)34-30(24-44-47(37(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29)40-32-33(41-46-35(32)31(34)38)36(43)39-21-27-15-9-6-10-16-27/h6-20,25-26H,21-24H2,1-5H3,(H,39,43).

What are the key properties of N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?

N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide has a molecular weight of 669.30 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 77272385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).