benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C46H59N3O8Si — CID 68575090

About benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 68575090) has the molecular formula C46H59N3O8Si and a molecular weight of 810.08 g/mol. Its IUPAC name is benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 68575090
• Molecular Formula: C46H59N3O8Si
• Molecular Weight: 810.08 g/mol
• Exact Mass: 809.41
• IUPAC Name: benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4ccccn4)cc3)cc21
• InChI: InChI=1S/C46H59N3O8Si/c1-32(2)58(33(3)4,34(5)6)57-42-28-48(46(51)55-29-35-14-9-8-10-15-35)27-41(45(42)37-18-20-38(21-19-37)56-43-16-11-12-23-47-43)53-30-36-17-22-40-39(26-36)49(24-13-25-52-7)44(50)31-54-40/h8-12,14-23,26,32-34,41-42,45H,13,24-25,27-31H2,1-7H3
• InChIKey: ILTRKBMTYATXOL-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 108.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.08
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The IUPAC name of benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 68575090) is benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4ccccn4)cc3)cc21.

What is the InChIKey of benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The InChIKey is ILTRKBMTYATXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N3O8Si/c1-32(2)58(33(3)4,34(5)6)57-42-28-48(46(51)55-29-35-14-9-8-10-15-35)27-41(45(42)37-18-20-38(21-19-37)56-43-16-11-12-23-47-43)53-30-36-17-22-40-39(26-36)49(24-13-25-52-7)44(50)31-54-40/h8-12,14-23,26,32-34,41-42,45H,13,24-25,27-31H2,1-7H3.

What are the key properties of benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 810.08 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 68575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).