4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione

C26H14N4O2 — CID 20665511

IUPAC4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione
SMILESO=c1c2cc3[nH]c4c(ccc5cccnc54)c(=O)c3cc2[nH]c2c1ccc1cccnc12
InChIInChI=1S/C26H14N4O2/c31-25-15-7-5-13-3-1-9-27-21(13)23(15)29-19-11-18-20(12-17(19)25)30-24-16(26(18)32)8-6-14-4-2-10-28-22(14)24/h1-12H,(H,29,31)(H,30,32)
InChIKeyZQBLRPDVAFQGEV-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.77
Rot. Bonds

About 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione

4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione (PubChem CID 20665511) has the molecular formula C26H14N4O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione.

Molecular Properties

Compound Name4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione
PubChem CID20665511
Molecular FormulaC26H14N4O2
Molecular Weight414.42 g/mol
Exact Mass414.11
IUPAC Name4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione
SMILESO=c1c2cc3[nH]c4c(ccc5cccnc54)c(=O)c3cc2[nH]c2c1ccc1cccnc12
InChIInChI=1S/C26H14N4O2/c31-25-15-7-5-13-3-1-9-27-21(13)23(15)29-19-11-18-20(12-17(19)25)30-24-16(26(18)32)8-6-14-4-2-10-28-22(14)24/h1-12H,(H,29,31)(H,30,32)
InChIKeyZQBLRPDVAFQGEV-UHFFFAOYSA-N
XLogP4.77
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione?
The IUPAC name of 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione (CID 20665511) is 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione.
What is the SMILES notation for 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione?
The canonical SMILES for 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione is O=c1c2cc3[nH]c4c(ccc5cccnc54)c(=O)c3cc2[nH]c2c1ccc1cccnc12.
What is the InChIKey of 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione?
The InChIKey is ZQBLRPDVAFQGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N4O2/c31-25-15-7-5-13-3-1-9-27-21(13)23(15)29-19-11-18-20(12-17(19)25)30-24-16(26(18)32)8-6-14-4-2-10-28-22(14)24/h1-12H,(H,29,31)(H,30,32).
What are the key properties of 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione?
4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione has a molecular weight of 414.42 g/mol, XLogP of 4.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,19,22-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione is sourced from PubChem (CID 20665511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).