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

C21H27N3O5 — CID 168565839

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-14-5-3-4-10-24(14)19(26)15-6-8-16(9-7-15)22-18-17(21(28)29-2)13-23(11-12-25)20(18)27/h6-9,14,22,25H,3-5,10-13H2,1-2H3
InChIKeyJXIHDBJCRISWTG-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.37
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565839) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565839
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-14-5-3-4-10-24(14)19(26)15-6-8-16(9-7-15)22-18-17(21(28)29-2)13-23(11-12-25)20(18)27/h6-9,14,22,25H,3-5,10-13H2,1-2H3
InChIKeyJXIHDBJCRISWTG-UHFFFAOYSA-N
XLogP1.37
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562483
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
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-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-piperidin-3-ylanilino)-2H-pyrrole-3-carboxylate
CID 168562256
methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561398
methyl 4-[4-(acetylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561648
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-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565839) is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(=O)N3CCCCC3C)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JXIHDBJCRISWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-5-3-4-10-24(14)19(26)15-6-8-16(9-7-15)22-18-17(21(28)29-2)13-23(11-12-25)20(18)27/h6-9,14,22,25H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpiperidine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).