methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate

C25H26N4O6 — CID 32828508

IUPACmethyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c1=O
InChIInChI=1S/C25H26N4O6/c1-6-12-26-23(32)27(13-7-2)25(34)28(24(26)33)15-21(30)20-14-16(3)29(17(20)4)19-10-8-18(9-11-19)22(31)35-5/h6-11,14H,1-2,12-13,15H2,3-5H3
InChIKeyLZEZWMZOMZQIGC-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.62
Rot. Bonds9

About methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 32828508) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
PubChem CID32828508
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c1=O
InChIInChI=1S/C25H26N4O6/c1-6-12-26-23(32)27(13-7-2)25(34)28(24(26)33)15-21(30)20-14-16(3)29(17(20)4)19-10-8-18(9-11-19)22(31)35-5/h6-11,14H,1-2,12-13,15H2,3-5H3
InChIKeyLZEZWMZOMZQIGC-UHFFFAOYSA-N
XLogP1.62
TPSA114.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

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CID 2404763
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166299094
methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058443
methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5149585
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3263391
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate (CID 32828508) is methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c1=O.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is LZEZWMZOMZQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-6-12-26-23(32)27(13-7-2)25(34)28(24(26)33)15-21(30)20-14-16(3)29(17(20)4)19-10-8-18(9-11-19)22(31)35-5/h6-11,14H,1-2,12-13,15H2,3-5H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 478.51 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 32828508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).