ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate

C27H32N4O3 — CID 12004856

IUPACethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C27H32N4O3/c1-4-34-27(33)23-19-24(22-10-8-20(2)9-11-22)31(21(23)3)14-12-26(32)30-17-15-29(16-18-30)25-7-5-6-13-28-25/h5-11,13,19H,4,12,14-18H2,1-3H3
InChIKeyYQJHDUPUMYIHBK-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate (PubChem CID 12004856) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
PubChem CID12004856
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C27H32N4O3/c1-4-34-27(33)23-19-24(22-10-8-20(2)9-11-22)31(21(23)3)14-12-26(32)30-17-15-29(16-18-30)25-7-5-6-13-28-25/h5-11,13,19H,4,12,14-18H2,1-3H3
InChIKeyYQJHDUPUMYIHBK-UHFFFAOYSA-N
XLogP4.08
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 46374701
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374698
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 2-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]benzoate
CID 109004841
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374681
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
4-(4-methylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-one
CID 17493626
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55864955
ethyl 1-[3-(cyclooctylamino)-3-oxopropyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 46259822
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate (CID 12004856) is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C.
What is the InChIKey of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
The InChIKey is YQJHDUPUMYIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-34-27(33)23-19-24(22-10-8-20(2)9-11-22)31(21(23)3)14-12-26(32)30-17-15-29(16-18-30)25-7-5-6-13-28-25/h5-11,13,19H,4,12,14-18H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate?
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 12004856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).