tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate

C37H48N6O9 — CID 54050193

About tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate (PubChem CID 54050193) has the molecular formula C37H48N6O9 and a molecular weight of 720.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate
• PubChem CID: 54050193
• Molecular Formula: C37H48N6O9
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.35
• IUPAC Name: tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate
• SMILES: COc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=[N+]=[N-])C(=O)C(=[N+]=[N-])c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
• InChI: InChI=1S/C37H48N6O9/c1-36(2,3)51-34(45)42-17-13-23(14-18-42)49-25-9-11-27(29(21-25)47-7)31(40-38)33(44)32(41-39)28-12-10-26(22-30(28)48-8)50-24-15-19-43(20-16-24)35(46)52-37(4,5)6/h9-12,21-24H,13-20H2,1-8H3
• InChIKey: LSIQEMKEMXOTDI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 185.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate (CID 54050193) is tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate is COc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=[N+]=[N-])C(=O)C(=[N+]=[N-])c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.

What is the InChIKey of tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate?

The InChIKey is LSIQEMKEMXOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O9/c1-36(2,3)51-34(45)42-17-13-23(14-18-42)49-25-9-11-27(29(21-25)47-7)31(40-38)33(44)32(41-39)28-12-10-26(22-30(28)48-8)50-24-15-19-43(20-16-24)35(46)52-37(4,5)6/h9-12,21-24H,13-20H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate has a molecular weight of 720.82 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54050193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).