methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C25H34N4O5 — CID 168562483

IUPACmethyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C25H34N4O5/c1-34-25(33)21-17-29(15-16-30)24(32)22(21)26-19-9-7-18(8-10-19)23(31)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h7-10,20,26,30H,2-6,11-17H2,1H3
InChIKeyPUAMEOGTJPRDOJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP1.45
Rot. Bonds7

About methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562483) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562483
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Namemethyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C25H34N4O5/c1-34-25(33)21-17-29(15-16-30)24(32)22(21)26-19-9-7-18(8-10-19)23(31)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h7-10,20,26,30H,2-6,11-17H2,1H3
InChIKeyPUAMEOGTJPRDOJ-UHFFFAOYSA-N
XLogP1.45
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565839
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564965
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562483) is methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is PUAMEOGTJPRDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-34-25(33)21-17-29(15-16-30)24(32)22(21)26-19-9-7-18(8-10-19)23(31)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h7-10,20,26,30H,2-6,11-17H2,1H3.
What are the key properties of methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).