N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide

C32H30N6O6 — CID 92534136

About N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide

N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide (PubChem CID 92534136) has the molecular formula C32H30N6O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide
• PubChem CID: 92534136
• Molecular Formula: C32H30N6O6
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide
• SMILES: C/C(=N/NC(=O)c1cccnc1)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(/C(C)=N\NC(=O)c3cccnc3)cc2)cc1
• InChI: InChI=1S/C32H30N6O6/c1-21(35-37-29(39)25-5-3-15-33-19-25)23-7-11-27(12-8-23)43-31-32(42-18-17-41-31)44-28-13-9-24(10-14-28)22(2)36-38-30(40)26-6-4-16-34-20-26/h3-16,19-20,31-32H,17-18H2,1-2H3,(H,37,39)(H,38,40)/b35-21-,36-22-/t31-,32+
• InChIKey: LZNDWEDTUUSYAC-APCKIZRZSA-N
• XLogP: 3.94
• TPSA: 145.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide?

The IUPAC name of N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide (CID 92534136) is N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide?

The canonical SMILES for N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide is C/C(=N/NC(=O)c1cccnc1)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(/C(C)=N\NC(=O)c3cccnc3)cc2)cc1.

What is the InChIKey of N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide?

The InChIKey is LZNDWEDTUUSYAC-APCKIZRZSA-N. The full InChI is InChI=1S/C32H30N6O6/c1-21(35-37-29(39)25-5-3-15-33-19-25)23-7-11-27(12-8-23)43-31-32(42-18-17-41-31)44-28-13-9-24(10-14-28)22(2)36-38-30(40)26-6-4-16-34-20-26/h3-16,19-20,31-32H,17-18H2,1-2H3,(H,37,39)(H,38,40)/b35-21-,36-22-/t31-,32+.

What are the key properties of N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide?

N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide has a molecular weight of 594.63 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-[[(2S,3R)-3-[4-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenoxy]-1,4-dioxan-2-yl]oxy]phenyl]ethylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 92534136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).