methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate

C21H25N2O3+ — CID 8759115

IUPACmethyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C21H24N2O3/c1-14-19(21(25)26-3)15(2)22-20(14)18(24)13-23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-9,22H,10-13H2,1-3H3/p+1
InChIKeyOBEUPTSEFQSPMP-UHFFFAOYSA-O
MW353.44 g/mol
LogP1.97
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 8759115) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID8759115
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Namemethyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1C
InChIInChI=1S/C21H24N2O3/c1-14-19(21(25)26-3)15(2)22-20(14)18(24)13-23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-9,22H,10-13H2,1-3H3/p+1
InChIKeyOBEUPTSEFQSPMP-UHFFFAOYSA-O
XLogP1.97
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591526
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
methyl 5-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8997488
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
CID 8754386
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate (CID 8759115) is methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CC=C(c3ccccc3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OBEUPTSEFQSPMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-14-19(21(25)26-3)15(2)22-20(14)18(24)13-23-11-9-17(10-12-23)16-7-5-4-6-8-16/h4-9,22H,10-13H2,1-3H3/p+1.
What are the key properties of methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8759115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).