N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C21H28N4O4 — CID 32828141

IUPACN-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C21H28N4O4/c1-3-5-23-18(27)24(6-4-2)20(29)25(19(23)28)13-17(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-4,14-16H,1-2,5-13H2,(H,22,26)
InChIKeyLIKGIANUEUZJRT-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.63
Rot. Bonds7

About N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 32828141) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID32828141
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C21H28N4O4/c1-3-5-23-18(27)24(6-4-2)20(29)25(19(23)28)13-17(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-4,14-16H,1-2,5-13H2,(H,22,26)
InChIKeyLIKGIANUEUZJRT-UHFFFAOYSA-N
XLogP0.63
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 32828141) is N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O.
What is the InChIKey of N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is LIKGIANUEUZJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-5-23-18(27)24(6-4-2)20(29)25(19(23)28)13-17(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-4,14-16H,1-2,5-13H2,(H,22,26).
What are the key properties of N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 400.48 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 32828141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).