7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

C28H18N4O2 — CID 5330677

IUPAC7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(-c4cccnc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C28H18N4O2/c33-27-22-20-17-9-8-15(16-5-2-10-29-13-16)12-19(17)30-24(20)26-21(23(22)28(34)31-27)18-7-1-4-14-6-3-11-32(26)25(14)18/h1-2,4-5,7-10,12-13,30H,3,6,11H2,(H,31,33,34)
InChIKeyAHYFSTZCDSRVKK-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.32
Rot. Bonds1

About 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (PubChem CID 5330677) has the molecular formula C28H18N4O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
PubChem CID5330677
Molecular FormulaC28H18N4O2
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC Name7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(-c4cccnc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C28H18N4O2/c33-27-22-20-17-9-8-15(16-5-2-10-29-13-16)12-19(17)30-24(20)26-21(23(22)28(34)31-27)18-7-1-4-14-6-3-11-32(26)25(14)18/h1-2,4-5,7-10,12-13,30H,3,6,11H2,(H,31,33,34)
InChIKeyAHYFSTZCDSRVKK-UHFFFAOYSA-N
XLogP5.32
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The IUPAC name of 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (CID 5330677) is 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.
What is the SMILES notation for 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The canonical SMILES for 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccc(-c4cccnc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3.
What is the InChIKey of 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The InChIKey is AHYFSTZCDSRVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O2/c33-27-22-20-17-9-8-15(16-5-2-10-29-13-16)12-19(17)30-24(20)26-21(23(22)28(34)31-27)18-7-1-4-14-6-3-11-32(26)25(14)18/h1-2,4-5,7-10,12-13,30H,3,6,11H2,(H,31,33,34).
What are the key properties of 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione has a molecular weight of 442.48 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is sourced from PubChem (CID 5330677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).