N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide

C43H51N5O8 — CID 77195738

About N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide

N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide (PubChem CID 77195738) has the molecular formula C43H51N5O8 and a molecular weight of 765.91 g/mol. Its IUPAC name is N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide
• PubChem CID: 77195738
• Molecular Formula: C43H51N5O8
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.37
• IUPAC Name: N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide
• SMILES: CC1(C)OCc2cc(C3CN(CCCCCCCOCCCOCc4cccc(NC(=O)Nc5cccc(NC(=O)c6cccnc6)c5)c4)C(=O)O3)ccc2O1
• InChI: InChI=1S/C43H51N5O8/c1-43(2)54-30-34-25-32(17-18-38(34)56-43)39-28-48(42(51)55-39)20-6-4-3-5-7-21-52-22-11-23-53-29-31-12-8-14-35(24-31)46-41(50)47-37-16-9-15-36(26-37)45-40(49)33-13-10-19-44-27-33/h8-10,12-19,24-27,39H,3-7,11,20-23,28-30H2,1-2H3,(H,45,49)(H2,46,47,50)
• InChIKey: WJQATSIMFKXPKY-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 149.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide (CID 77195738) is N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide is CC1(C)OCc2cc(C3CN(CCCCCCCOCCCOCc4cccc(NC(=O)Nc5cccc(NC(=O)c6cccnc6)c5)c4)C(=O)O3)ccc2O1.

What is the InChIKey of N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

The InChIKey is WJQATSIMFKXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N5O8/c1-43(2)54-30-34-25-32(17-18-38(34)56-43)39-28-48(42(51)55-39)20-6-4-3-5-7-21-52-22-11-23-53-29-31-12-8-14-35(24-31)46-41(50)47-37-16-9-15-36(26-37)45-40(49)33-13-10-19-44-27-33/h8-10,12-19,24-27,39H,3-7,11,20-23,28-30H2,1-2H3,(H,45,49)(H2,46,47,50).

What are the key properties of N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide?

N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide has a molecular weight of 765.91 g/mol, XLogP of 8.69, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[3-[7-[5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]heptoxy]propoxymethyl]phenyl]carbamoylamino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 77195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).