[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C22H22N2O5 — CID 2089509

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C22H22N2O5/c1-5-28-22(27)20-14(4)24-13(3)19(20)18(25)11-29-21(26)16-10-12(2)23-17-9-7-6-8-15(16)17/h6-10,24H,5,11H2,1-4H3
InChIKeyBEOGORJQRSTASZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.70
Rot. Bonds6

About [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2089509) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2089509
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C22H22N2O5/c1-5-28-22(27)20-14(4)24-13(3)19(20)18(25)11-29-21(26)16-10-12(2)23-17-9-7-6-8-15(16)17/h6-10,24H,5,11H2,1-4H3
InChIKeyBEOGORJQRSTASZ-UHFFFAOYSA-N
XLogP3.70
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351496
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510732
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484413
[2-(3-fluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8675808
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
benzyl 2-methylquinoline-4-carboxylate
CID 804130

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2089509) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is BEOGORJQRSTASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-28-22(27)20-14(4)24-13(3)19(20)18(25)11-29-21(26)16-10-12(2)23-17-9-7-6-8-15(16)17/h6-10,24H,5,11H2,1-4H3.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2089509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).