5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C18H14N8O4 — CID 3137734

IUPAC5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1C2C3C=CC(C2C(=O)N1n1cnnc1)C1C2C(=O)N(n4cnnc4)C(=O)C2C31
InChIInChI=1S/C18H14N8O4/c27-15-11-7-1-2-8(12(11)16(28)25(15)23-3-19-20-4-23)10-9(7)13-14(10)18(30)26(17(13)29)24-5-21-22-6-24/h1-14H
InChIKeyNNDVKFDKRSJNOX-UHFFFAOYSA-N
MW406.36 g/mol
LogP-1.89
Rot. Bonds2

About 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 3137734) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID3137734
Molecular FormulaC18H14N8O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1C2C3C=CC(C2C(=O)N1n1cnnc1)C1C2C(=O)N(n4cnnc4)C(=O)C2C31
InChIInChI=1S/C18H14N8O4/c27-15-11-7-1-2-8(12(11)16(28)25(15)23-3-19-20-4-23)10-9(7)13-14(10)18(30)26(17(13)29)24-5-21-22-6-24/h1-14H
InChIKeyNNDVKFDKRSJNOX-UHFFFAOYSA-N
XLogP-1.89
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 3137734) is 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1C2C3C=CC(C2C(=O)N1n1cnnc1)C1C2C(=O)N(n4cnnc4)C(=O)C2C31.
What is the InChIKey of 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is NNDVKFDKRSJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c27-15-11-7-1-2-8(12(11)16(28)25(15)23-3-19-20-4-23)10-9(7)13-14(10)18(30)26(17(13)29)24-5-21-22-6-24/h1-14H.
What are the key properties of 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 406.36 g/mol, XLogP of -1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 3137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).