6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid

C45H54N8O6 — CID 162269394

About 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid

6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 162269394) has the molecular formula C45H54N8O6 and a molecular weight of 802.98 g/mol. Its IUPAC name is 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 162269394
• Molecular Formula: C45H54N8O6
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.42
• IUPAC Name: 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(CN2CCOCCOCCN(C(CN3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)c3ccccn3)CCOC3CCCCC3OCC2)n1
• InChI: InChI=1S/C45H54N8O6/c54-45(55)38-15-9-11-34(47-38)31-51-20-24-56-28-29-57-25-22-52(23-27-59-42-18-6-5-17-41(42)58-26-21-51)40(37-14-7-8-19-46-37)32-53-30-33-10-1-2-12-35(33)43-44(49-50-48-43)36-13-3-4-16-39(36)53/h1-4,7-16,19,40-42H,5-6,17-18,20-32H2,(H,54,55)(H,48,49,50)
• InChIKey: UHYHDHJGLVLAKA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 151.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid (CID 162269394) is 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCOCCOCCN(C(CN3Cc4ccccc4-c4n[nH]nc4-c4ccccc43)c3ccccn3)CCOC3CCCCC3OCC2)n1.

What is the InChIKey of 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is UHYHDHJGLVLAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O6/c54-45(55)38-15-9-11-34(47-38)31-51-20-24-56-28-29-57-25-22-52(23-27-59-42-18-6-5-17-41(42)58-26-21-51)40(37-14-7-8-19-46-37)32-53-30-33-10-1-2-12-35(33)43-44(49-50-48-43)36-13-3-4-16-39(36)53/h1-4,7-16,19,40-42H,5-6,17-18,20-32H2,(H,54,55)(H,48,49,50).

What are the key properties of 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 802.98 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[14-[1-pyridin-2-yl-2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)ethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162269394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).