4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione

C22H16N8O2 — CID 91277835

About 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione

4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione (PubChem CID 91277835) has the molecular formula C22H16N8O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione.

Molecular Properties

• Compound Name: 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione
• PubChem CID: 91277835
• Molecular Formula: C22H16N8O2
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.14
• IUPAC Name: 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione
• SMILES: O=C1C(=O)c2ccc1c1c3[nH]c(c21)Nc1ccc([nH]1)Nc1ccc([nH]1)Nc1ccc([nH]1)N3
• InChI: InChI=1S/C22H16N8O2/c31-19-9-1-2-10(20(19)32)18-17(9)21-28-15-7-5-13(26-15)24-11-3-4-12(23-11)25-14-6-8-16(27-14)29-22(18)30-21/h1-8,23-30H
• InChIKey: IWQRDKAPLOJXTI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 145.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione?

The IUPAC name of 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione (CID 91277835) is 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione.

What is the SMILES notation for 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione?

The canonical SMILES for 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione is O=C1C(=O)c2ccc1c1c3[nH]c(c21)Nc1ccc([nH]1)Nc1ccc([nH]1)Nc1ccc([nH]1)N3.

What is the InChIKey of 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione?

The InChIKey is IWQRDKAPLOJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8O2/c31-19-9-1-2-10(20(19)32)18-17(9)21-28-15-7-5-13(26-15)24-11-3-4-12(23-11)25-14-6-8-16(27-14)29-22(18)30-21/h1-8,23-30H.

What are the key properties of 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione?

4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione has a molecular weight of 424.42 g/mol, XLogP of 4.82, 0 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-1(25),2,5,7,10,12,15,17,20,22(26)-decaene-23,24-dione is sourced from PubChem (CID 91277835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).