[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

C24H26N2O4 — CID 17393578

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIInChI=1S/C24H26N2O4/c1-7-18-12(2)21(17-10-8-9-11-19(17)26-18)24(29)30-16(6)23(28)22-13(3)20(15(5)27)14(4)25-22/h8-11,16,25H,7H2,1-6H3
InChIKeyQDLQZIIQOIVCJY-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.68
Rot. Bonds6

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 17393578) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID17393578
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIInChI=1S/C24H26N2O4/c1-7-18-12(2)21(17-10-8-9-11-19(17)26-18)24(29)30-16(6)23(28)22-13(3)20(15(5)27)14(4)25-22/h8-11,16,25H,7H2,1-6H3
InChIKeyQDLQZIIQOIVCJY-UHFFFAOYSA-N
XLogP4.68
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
(1-amino-1-oxopropan-2-yl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 3941582
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907857
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351496
[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592746
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 17393578) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is QDLQZIIQOIVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-7-18-12(2)21(17-10-8-9-11-19(17)26-18)24(29)30-16(6)23(28)22-13(3)20(15(5)27)14(4)25-22/h8-11,16,25H,7H2,1-6H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 17393578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).