2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate

C34H44N4O5 — CID 157123608

About 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate

2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate (PubChem CID 157123608) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate.

Molecular Properties

• Compound Name: 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
• PubChem CID: 157123608
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
• SMILES: CCCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)CCCOCCC)Cc1ccccc1-2
• InChI: InChI=1S/C34H44N4O5/c1-3-5-6-7-18-32(41)43-24-21-38-34-29-16-10-11-17-30(29)37(25-26-13-8-9-15-28(26)33(34)35-36-38)31(40)20-19-27(39)14-12-23-42-22-4-2/h8-11,13,15-17H,3-7,12,14,18-25H2,1-2H3
• InChIKey: AIGJUUQSVQXPBE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate?

The IUPAC name of 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate (CID 157123608) is 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate.

What is the SMILES notation for 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate?

The canonical SMILES for 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate is CCCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)CCCOCCC)Cc1ccccc1-2.

What is the InChIKey of 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate?

The InChIKey is AIGJUUQSVQXPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-3-5-6-7-18-32(41)43-24-21-38-34-29-16-10-11-17-30(29)37(25-26-13-8-9-15-28(26)33(34)35-36-38)31(40)20-19-27(39)14-12-23-42-22-4-2/h8-11,13,15-17H,3-7,12,14,18-25H2,1-2H3.

What are the key properties of 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate?

2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate has a molecular weight of 588.75 g/mol, XLogP of 6.53, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate is sourced from PubChem (CID 157123608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).