5-[13-(6-oxooctanoyl)-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]pentanal

C28H32N4O3 — CID 176696081

About 5-[13-(6-oxooctanoyl)-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]pentanal

5-[13-(6-oxooctanoyl)-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]pentanal (PubChem CID 176696081) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[13-(6-oxooctanoyl)-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]pentanal.

Molecular Properties

• Compound Name: 5-[13-(6-oxooctanoyl)-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]pentanal
• PubChem CID: 176696081
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: 5-[13-(6-oxooctanoyl)-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]pentanal
• SMILES: CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC=O)c2-c2ccccc21
• InChI: InChI=1S/C28H32N4O3/c1-2-22(34)13-5-9-17-26(35)31-20-21-12-4-6-14-23(21)27-28(24-15-7-8-16-25(24)31)32(30-29-27)18-10-3-11-19-33/h4,6-8,12,14-16,19H,2-3,5,9-11,13,17-18,20H2,1H3
• InChIKey: PNGCJNDPKIGXKA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[13-(6-oxooctanoyl)-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]pentanal?

The IUPAC name of 5-[13-(6-oxooctanoyl)-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]pentanal (CID 176696081) is 5-[13-(6-oxooctanoyl)-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]pentanal.

What is the SMILES notation for 5-[13-(6-oxooctanoyl)-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]pentanal?

The canonical SMILES for 5-[13-(6-oxooctanoyl)-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]pentanal is CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC=O)c2-c2ccccc21.

What is the InChIKey of 5-[13-(6-oxooctanoyl)-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]pentanal?

The InChIKey is PNGCJNDPKIGXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-22(34)13-5-9-17-26(35)31-20-21-12-4-6-14-23(21)27-28(24-15-7-8-16-25(24)31)32(30-29-27)18-10-3-11-19-33/h4,6-8,12,14-16,19H,2-3,5,9-11,13,17-18,20H2,1H3.

What are the key properties of 5-[13-(6-oxooctanoyl)-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]pentanal?

5-[13-(6-oxooctanoyl)-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]pentanal has a molecular weight of 472.59 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[13-(6-oxooctanoyl)-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]pentanal is sourced from PubChem (CID 176696081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).