2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate

C51H50N6O13 — CID 71530598

About 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate

2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate (PubChem CID 71530598) has the molecular formula C51H50N6O13 and a molecular weight of 954.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate
• PubChem CID: 71530598
• Molecular Formula: C51H50N6O13
• Molecular Weight: 954.99 g/mol
• Exact Mass: 954.34
• IUPAC Name: 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate
• SMILES: O=C(OCCOCCOCCOCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCOCCOCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C3=O)c1cccnc1
• InChI: InChI=1S/C51H50N6O13/c58-47-37-9-11-39-46-40(50(61)57(49(39)60)17-19-64-21-23-66-25-27-68-29-31-70-51(62)35-6-5-13-52-34-35)12-10-38(45(37)46)48(59)56(47)16-18-63-20-22-65-24-26-67-28-30-69-36-32-43(41-7-1-3-14-53-41)55-44(33-36)42-8-2-4-15-54-42/h1-15,32-34H,16-31H2
• InChIKey: ONIDYRQOHAQRJY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 217.23 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.99
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?

The IUPAC name of 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate (CID 71530598) is 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate.

What is the SMILES notation for 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?

The canonical SMILES for 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate is O=C(OCCOCCOCCOCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCOCCOCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C3=O)c1cccnc1.

What is the InChIKey of 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?

The InChIKey is ONIDYRQOHAQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N6O13/c58-47-37-9-11-39-46-40(50(61)57(49(39)60)17-19-64-21-23-66-25-27-68-29-31-70-51(62)35-6-5-13-52-34-35)12-10-38(45(37)46)48(59)56(47)16-18-63-20-22-65-24-26-67-28-30-69-36-32-43(41-7-1-3-14-53-41)55-44(33-36)42-8-2-4-15-54-42/h1-15,32-34H,16-31H2.

What are the key properties of 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate?

2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate has a molecular weight of 954.99 g/mol, XLogP of 4.98, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[13-[2-[2-[2-[2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 71530598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).