methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate

C22H21N3O6 — CID 60523168

IUPACmethyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(CC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1=O
InChIInChI=1S/C22H21N3O6/c1-13-6-5-7-16(8-13)24-14(2)9-18(15(24)3)20(26)12-23-11-17(25(29)30)10-19(21(23)27)22(28)31-4/h5-11H,12H2,1-4H3
InChIKeyMSZJBNCVJFAWDZ-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.14
Rot. Bonds6

About methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate

methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate (PubChem CID 60523168) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
PubChem CID60523168
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cn(CC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1=O
InChIInChI=1S/C22H21N3O6/c1-13-6-5-7-16(8-13)24-14(2)9-18(15(24)3)20(26)12-23-11-17(25(29)30)10-19(21(23)27)22(28)31-4/h5-11H,12H2,1-4H3
InChIKeyMSZJBNCVJFAWDZ-UHFFFAOYSA-N
XLogP3.14
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
methyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 55561632
1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 52644489
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
1-cyclopropyl-3-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 87022827
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate (CID 60523168) is methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])cn(CC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1=O.
What is the InChIKey of methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
The InChIKey is MSZJBNCVJFAWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13-6-5-7-16(8-13)24-14(2)9-18(15(24)3)20(26)12-23-11-17(25(29)30)10-19(21(23)27)22(28)31-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate?
methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 60523168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).