tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C45H63N3O5Si — CID 58018561

About tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018561) has the molecular formula C45H63N3O5Si and a molecular weight of 754.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018561
• Molecular Formula: C45H63N3O5Si
• Molecular Weight: 754.10 g/mol
• Exact Mass: 753.45
• IUPAC Name: tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CN(C)Cc1c(OCC2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C45H63N3O5Si/c1-44(2,3)51-43(49)48-29-27-33(28-30-48)21-25-40-38-24-26-41(39(31-47(7)8)42(38)52-46-40)50-32-34-19-22-35(23-20-34)53-54(45(4,5)6,36-15-11-9-12-16-36)37-17-13-10-14-18-37/h9-18,24,26,33-35H,19-23,25,27-32H2,1-8H3
• InChIKey: IEMMTFOUSWIYFJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 77.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.10
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018561) is tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(OCC2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is IEMMTFOUSWIYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O5Si/c1-44(2,3)51-43(49)48-29-27-33(28-30-48)21-25-40-38-24-26-41(39(31-47(7)8)42(38)52-46-40)50-32-34-19-22-35(23-20-34)53-54(45(4,5)6,36-15-11-9-12-16-36)37-17-13-10-14-18-37/h9-18,24,26,33-35H,19-23,25,27-32H2,1-8H3.

What are the key properties of tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 754.10 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).