2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C22H23N3O4 — CID 67236437

IUPAC2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1ccc(Cn2c(C)cc(C(=O)C(=O)Nc3ccnc(OC)c3)c2C)cc1
InChIInChI=1S/C22H23N3O4/c1-14-11-19(15(2)25(14)13-16-5-7-18(28-3)8-6-16)21(26)22(27)24-17-9-10-23-20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,24,27)
InChIKeyRVKBNASTZRSVRS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.39
Rot. Bonds7

About 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 67236437) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
PubChem CID67236437
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1ccc(Cn2c(C)cc(C(=O)C(=O)Nc3ccnc(OC)c3)c2C)cc1
InChIInChI=1S/C22H23N3O4/c1-14-11-19(15(2)25(14)13-16-5-7-18(28-3)8-6-16)21(26)22(27)24-17-9-10-23-20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,24,27)
InChIKeyRVKBNASTZRSVRS-UHFFFAOYSA-N
XLogP3.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 67236437) is 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1ccc(Cn2c(C)cc(C(=O)C(=O)Nc3ccnc(OC)c3)c2C)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The InChIKey is RVKBNASTZRSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-11-19(15(2)25(14)13-16-5-7-18(28-3)8-6-16)21(26)22(27)24-17-9-10-23-20(12-17)29-4/h5-12H,13H2,1-4H3,(H,23,24,27).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 393.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 67236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).