[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C30H28N2O5 — CID 4854290

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)c2C)cc1
InChIInChI=1S/C30H28N2O5/c1-18-16-24(19(2)32(18)21-14-12-20(13-15-21)29(34)36-3)27(33)17-37-30(35)28-22-8-4-6-10-25(22)31-26-11-7-5-9-23(26)28/h4,6,8,10,12-16H,5,7,9,11,17H2,1-3H3
InChIKeyLWFRFRZKIWGGAG-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.35
Rot. Bonds6

About [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4854290) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID4854290
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)c2C)cc1
InChIInChI=1S/C30H28N2O5/c1-18-16-24(19(2)32(18)21-14-12-20(13-15-21)29(34)36-3)27(33)17-37-30(35)28-22-8-4-6-10-25(22)31-26-11-7-5-9-23(26)28/h4,6,8,10,12-16H,5,7,9,11,17H2,1-3H3
InChIKeyLWFRFRZKIWGGAG-UHFFFAOYSA-N
XLogP5.35
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4854138
[2-(4-ethylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3394606
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-(3-methoxyphenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2146251
[2-oxo-2-(4-phenylphenyl)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2282653
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409100
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3582383

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4854290) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is LWFRFRZKIWGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18-16-24(19(2)32(18)21-14-12-20(13-15-21)29(34)36-3)27(33)17-37-30(35)28-22-8-4-6-10-25(22)31-26-11-7-5-9-23(26)28/h4,6,8,10,12-16H,5,7,9,11,17H2,1-3H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4854290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).