2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide

C30H42N6O3 — CID 171722627

IUPAC2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(NC1CC2CCC1CC2)c1nc(C(=O)NC2CC3CCC2CC3)nc(C(=O)NC2CC3CCC2CC3)n1
InChIInChI=1S/C30H42N6O3/c37-28(31-22-13-16-1-7-19(22)8-2-16)25-34-26(29(38)32-23-14-17-3-9-20(23)10-4-17)36-27(35-25)30(39)33-24-15-18-5-11-21(24)12-6-18/h16-24H,1-15H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyDXSNZPAADAULNZ-UHFFFAOYSA-N
MW534.71 g/mol
LogP3.80
Rot. Bonds6

About 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide

2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 171722627) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID171722627
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(NC1CC2CCC1CC2)c1nc(C(=O)NC2CC3CCC2CC3)nc(C(=O)NC2CC3CCC2CC3)n1
InChIInChI=1S/C30H42N6O3/c37-28(31-22-13-16-1-7-19(22)8-2-16)25-34-26(29(38)32-23-14-17-3-9-20(23)10-4-17)36-27(35-25)30(39)33-24-15-18-5-11-21(24)12-6-18/h16-24H,1-15H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyDXSNZPAADAULNZ-UHFFFAOYSA-N
XLogP3.80
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide (CID 171722627) is 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide is O=C(NC1CC2CCC1CC2)c1nc(C(=O)NC2CC3CCC2CC3)nc(C(=O)NC2CC3CCC2CC3)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is DXSNZPAADAULNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c37-28(31-22-13-16-1-7-19(22)8-2-16)25-34-26(29(38)32-23-14-17-3-9-20(23)10-4-17)36-27(35-25)30(39)33-24-15-18-5-11-21(24)12-6-18/h16-24H,1-15H2,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 534.71 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(2-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 171722627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).