6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione

C27H23N3O2 — CID 20765451

About 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione

6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione (PubChem CID 20765451) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione.

Molecular Properties

• Compound Name: 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
• PubChem CID: 20765451
• Molecular Formula: C27H23N3O2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.18
• IUPAC Name: 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
• SMILES: CCCCc1cccc2c1[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
• InChI: InChI=1S/C27H23N3O2/c1-2-3-7-14-8-4-11-16-18-20-21(27(32)29-26(20)31)19-17-12-5-9-15-10-6-13-30(24(15)17)25(19)23(18)28-22(14)16/h4-5,8-9,11-12,28H,2-3,6-7,10,13H2,1H3,(H,29,31,32)
• InChIKey: ASQZQBMOBZIJDI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 66.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione?

The IUPAC name of 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione (CID 20765451) is 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione.

What is the SMILES notation for 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione?

The canonical SMILES for 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione is CCCCc1cccc2c1[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O.

What is the InChIKey of 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione?

The InChIKey is ASQZQBMOBZIJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-2-3-7-14-8-4-11-16-18-20-21(27(32)29-26(20)31)19-17-12-5-9-15-10-6-13-30(24(15)17)25(19)23(18)28-22(14)16/h4-5,8-9,11-12,28H,2-3,6-7,10,13H2,1H3,(H,29,31,32).

What are the key properties of 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione?

6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione has a molecular weight of 421.50 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione is sourced from PubChem (CID 20765451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).