methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate

C21H26N2O5 — CID 75792675

IUPACmethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C21H26N2O5/c1-14(24)17-18(15-6-8-16(9-7-15)21(27)28-2)23(20(26)19(17)25)13-12-22-10-4-3-5-11-22/h6-9,18,25H,3-5,10-13H2,1-2H3
InChIKeyZVSKFOWEXBNZCN-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate

methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 75792675) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
PubChem CID75792675
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C21H26N2O5/c1-14(24)17-18(15-6-8-16(9-7-15)21(27)28-2)23(20(26)19(17)25)13-12-22-10-4-3-5-11-22/h6-9,18,25H,3-5,10-13H2,1-2H3
InChIKeyZVSKFOWEXBNZCN-UHFFFAOYSA-N
XLogP2.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792669
3-acetyl-4-hydroxy-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792605
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 75792703
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3144825
methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 1092508
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 75792679
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 767041
3-(cyclopropanecarbonyl)-4-hydroxy-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792757
3-acetyl-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792613
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 75792677
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75793061
3-(cyclopropanecarbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792761

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate (CID 75792675) is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is ZVSKFOWEXBNZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(24)17-18(15-6-8-16(9-7-15)21(27)28-2)23(20(26)19(17)25)13-12-22-10-4-3-5-11-22/h6-9,18,25H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 75792675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).