4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C21H26N2O5 — CID 120541842

IUPAC4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)cc1
InChIInChI=1S/C21H26N2O5/c1-14-12-18(15(2)23(14)16-4-6-17(27-3)7-5-16)19(24)22-13-21(20(25)26)8-10-28-11-9-21/h4-7,12H,8-11,13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyLMMUMDCUMUNNEG-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.71
Rot. Bonds6

About 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541842) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541842
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)cc1
InChIInChI=1S/C21H26N2O5/c1-14-12-18(15(2)23(14)16-4-6-17(27-3)7-5-16)19(24)22-13-21(20(25)26)8-10-28-11-9-21/h4-7,12H,8-11,13H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyLMMUMDCUMUNNEG-UHFFFAOYSA-N
XLogP2.71
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542137
4-[[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542009
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542330
N-[2-(4-methoxyphenoxy)ethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 6736808
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60599272

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120541842) is 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is COc1ccc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)cc1.
What is the InChIKey of 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is LMMUMDCUMUNNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14-12-18(15(2)23(14)16-4-6-17(27-3)7-5-16)19(24)22-13-21(20(25)26)8-10-28-11-9-21/h4-7,12H,8-11,13H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).