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

C30H42N6O3 — CID 171722638

IUPAC2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(NC12CCC(CC1)CC2)c1nc(C(=O)NC23CCC(CC2)CC3)nc(C(=O)NC23CCC(CC2)CC3)n1
InChIInChI=1S/C30H42N6O3/c37-25(34-28-10-1-19(2-11-28)3-12-28)22-31-23(26(38)35-29-13-4-20(5-14-29)6-15-29)33-24(32-22)27(39)36-30-16-7-21(8-17-30)9-18-30/h19-21H,1-18H2,(H,34,37)(H,35,38)(H,36,39)
InChIKeyAXFQNROJLMYNNY-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.23
Rot. Bonds6

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

2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 171722638) 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(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID171722638
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
SMILESO=C(NC12CCC(CC1)CC2)c1nc(C(=O)NC23CCC(CC2)CC3)nc(C(=O)NC23CCC(CC2)CC3)n1
InChIInChI=1S/C30H42N6O3/c37-25(34-28-10-1-19(2-11-28)3-12-28)22-31-23(26(38)35-29-13-4-20(5-14-29)6-15-29)33-24(32-22)27(39)36-30-16-7-21(8-17-30)9-18-30/h19-21H,1-18H2,(H,34,37)(H,35,38)(H,36,39)
InChIKeyAXFQNROJLMYNNY-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide
CID 171722602
3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid
CID 70176185
phenyl N-(1-bicyclo[2.2.2]octanyl)carbamate
CID 170173348
N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide
CID 90825858
N-(1-bicyclo[2.2.1]heptanyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 146088861
N-(1-bicyclo[2.2.2]octanyl)-3-methyl-2-phenyl-6-(trifluoromethylsulfanyl)quinoline-4-carboxamide
CID 122539442
4-[(6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289984
N-(1-bicyclo[2.2.2]octanyl)-6-bromo-2-(2,6-difluorohexyl)-3-methylquinoline-4-carboxamide
CID 152629871
6-cyclopropyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 166225647
N-(1-bicyclo[2.2.1]heptanyl)-3-(1-bicyclo[2.2.1]heptanylimino)propanamide
CID 91548235
N-(1-adamantyl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4768700
N-(1-adamantyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 55115521

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide (CID 171722638) is 2-N,4-N,6-N-tris(1-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(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide is O=C(NC12CCC(CC1)CC2)c1nc(C(=O)NC23CCC(CC2)CC3)nc(C(=O)NC23CCC(CC2)CC3)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is AXFQNROJLMYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c37-25(34-28-10-1-19(2-11-28)3-12-28)22-31-23(26(38)35-29-13-4-20(5-14-29)6-15-29)33-24(32-22)27(39)36-30-16-7-21(8-17-30)9-18-30/h19-21H,1-18H2,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 534.71 g/mol, XLogP of 4.23, 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(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 171722638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).