ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate

C28H23N3O5 — CID 169409756

IUPACethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n(-c2ccc3ccccc3c2)c1C
InChIInChI=1S/C28H23N3O5/c1-3-36-27(34)21-16(2)31(20-14-13-17-9-7-8-12-19(17)15-20)24(18-10-5-4-6-11-18)22(21)23-25(32)29-28(35)30-26(23)33/h4-15,23H,3H2,1-2H3,(H2,29,30,32,33,35)
InChIKeyOOKVIOQFNIHHLG-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate

ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate (PubChem CID 169409756) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate
PubChem CID169409756
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Nameethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n(-c2ccc3ccccc3c2)c1C
InChIInChI=1S/C28H23N3O5/c1-3-36-27(34)21-16(2)31(20-14-13-17-9-7-8-12-19(17)15-20)24(18-10-5-4-6-11-18)22(21)23-25(32)29-28(35)30-26(23)33/h4-15,23H,3H2,1-2H3,(H2,29,30,32,33,35)
InChIKeyOOKVIOQFNIHHLG-UHFFFAOYSA-N
XLogP4.23
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-1-naphthalen-2-ylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1180696
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
dimethyl 4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102489606
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
CID 102185335
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 4-amino-5-[3-amino-4-ethoxycarbonyl-1-(4-ethoxyphenyl)-5-methylpyrrol-2-yl]-1-(4-ethoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11813846
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate (CID 169409756) is ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate is CCOC(=O)c1c(C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n(-c2ccc3ccccc3c2)c1C.
What is the InChIKey of ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate?
The InChIKey is OOKVIOQFNIHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-3-36-27(34)21-16(2)31(20-14-13-17-9-7-8-12-19(17)15-20)24(18-10-5-4-6-11-18)22(21)23-25(32)29-28(35)30-26(23)33/h4-15,23H,3H2,1-2H3,(H2,29,30,32,33,35).
What are the key properties of ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate?
ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 169409756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).