N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide

C₃₉H₅₅N₅O₃ — CID 156781620

About N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide

N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide (PubChem CID 156781620) has the molecular formula C₃₉H₅₅N₅O₃ and a molecular weight of 641.90 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide.

Molecular Properties

• Compound Name: N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide
• PubChem CID: 156781620
• Molecular Formula: C₃₉H₅₅N₅O₃
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.43
• IUPAC Name: N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CC2CNC1C2
• InChI: InChI=1S/C39H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-36(46)44(34-22-28-21-33(34)41-26-28)27-35(45)42-31-19-18-29-24-39(25-30(29)23-31)32-16-15-20-40-37(32)43-38(39)47/h15-16,18-20,23,28,33-34,41H,2-14,17,21-22,24-27H2,1H3,(H,42,45)(H,40,43,47)/t28?,33?,34?,39-/m1/s1
• InChIKey: GKWFLVAYNUTJES-TULKEQNDSA-N
• XLogP: 7.07
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide?

The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide (CID 156781620) is N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide.

What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide?

The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CC2CNC1C2.

What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide?

The InChIKey is GKWFLVAYNUTJES-TULKEQNDSA-N. The full InChI is InChI=1S/C39H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-36(46)44(34-22-28-21-33(34)41-26-28)27-35(45)42-31-19-18-29-24-39(25-30(29)23-31)32-16-15-20-40-37(32)43-38(39)47/h15-16,18-20,23,28,33-34,41H,2-14,17,21-22,24-27H2,1H3,(H,42,45)(H,40,43,47)/t28?,33?,34?,39-/m1/s1.

What are the key properties of N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide?

N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide has a molecular weight of 641.90 g/mol, XLogP of 7.07, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azabicyclo[2.2.1]heptan-6-yl)-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]hexadecanamide is sourced from PubChem (CID 156781620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781620 — identifiers, structure, computed properties (public domain)

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