2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate

C18H21N3O9 — CID 123927081

IUPAC2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCC(=O)C(C)=O)c1=O
InChIInChI=1S/C18H21N3O9/c1-4-14(24)29-10-8-20-16(26)19(7-6-13(23)12(3)22)17(27)21(18(20)28)9-11-30-15(25)5-2/h4-5H,1-2,6-11H2,3H3
InChIKeyPIEGWQAADRMKNQ-UHFFFAOYSA-N
MW423.38 g/mol
LogP-1.82
Rot. Bonds12

About 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate

2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate (PubChem CID 123927081) has the molecular formula C18H21N3O9 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
PubChem CID123927081
Molecular FormulaC18H21N3O9
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCC(=O)C(C)=O)c1=O
InChIInChI=1S/C18H21N3O9/c1-4-14(24)29-10-8-20-16(26)19(7-6-13(23)12(3)22)17(27)21(18(20)28)9-11-30-15(25)5-2/h4-5H,1-2,6-11H2,3H3
InChIKeyPIEGWQAADRMKNQ-UHFFFAOYSA-N
XLogP-1.82
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
CID 145340040
2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 20778472
2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
CID 58984201
2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
CID 20589073
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
CID 158088040
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801395
O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate
CID 88761927
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-5-[6-(1-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291281
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate (CID 123927081) is 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCC(=O)C(C)=O)c1=O.
What is the InChIKey of 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The InChIKey is PIEGWQAADRMKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O9/c1-4-14(24)29-10-8-20-16(26)19(7-6-13(23)12(3)22)17(27)21(18(20)28)9-11-30-15(25)5-2/h4-5H,1-2,6-11H2,3H3.
What are the key properties of 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate has a molecular weight of 423.38 g/mol, XLogP of -1.82, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 123927081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).