benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C46H61N3O8Si — CID 68574530

About benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 68574530) has the molecular formula C46H61N3O8Si and a molecular weight of 812.09 g/mol. Its IUPAC name is benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 68574530
• Molecular Formula: C46H61N3O8Si
• Molecular Weight: 812.09 g/mol
• Exact Mass: 811.42
• IUPAC Name: benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4cccc[n+]4[O-])cc3)cc21
• InChI: InChI=1S/C46H61N3O8Si/c1-33(2)58(34(3)4,35(5)6)57-43-30-48(46(50)55-31-36-14-9-8-10-15-36)29-42(45(43)38-18-20-39(21-19-38)56-44-16-11-12-24-49(44)51)54-32-37-17-22-41-40(28-37)47(25-27-53-41)23-13-26-52-7/h8-12,14-22,24,28,33-35,42-43,45H,13,23,25-27,29-32H2,1-7H3
• InChIKey: YWFUHHHJXSAQIO-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 105.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.09
LogP ≤ 5	9.23
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 68574530) is benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4cccc[n+]4[O-])cc3)cc21.

What is the InChIKey of benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The InChIKey is YWFUHHHJXSAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N3O8Si/c1-33(2)58(34(3)4,35(5)6)57-43-30-48(46(50)55-31-36-14-9-8-10-15-36)29-42(45(43)38-18-20-39(21-19-38)56-44-16-11-12-24-49(44)51)54-32-37-17-22-41-40(28-37)47(25-27-53-41)23-13-26-52-7/h8-12,14-22,24,28,33-35,42-43,45H,13,23,25-27,29-32H2,1-7H3.

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

benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 812.09 g/mol, XLogP of 9.23, 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)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(1-oxidopyridin-1-ium-2-yl)oxyphenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 68574530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).