ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H27N3O6 — CID 55515442

IUPACethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(=O)OC)c1C
InChIInChI=1S/C22H27N3O6/c1-5-31-22(28)18-13(2)19(23-14(18)3)20(26)24-17-7-6-15(12-16(17)21(27)29-4)25-8-10-30-11-9-25/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyYDYIVFPJAYWVKX-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.68
Rot. Bonds6

About ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55515442) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55515442
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(=O)OC)c1C
InChIInChI=1S/C22H27N3O6/c1-5-31-22(28)18-13(2)19(23-14(18)3)20(26)24-17-7-6-15(12-16(17)21(27)29-4)25-8-10-30-11-9-25/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyYDYIVFPJAYWVKX-UHFFFAOYSA-N
XLogP2.68
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55864298
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
ethyl 3,5-dimethyl-4-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetyl]-1H-pyrrole-2-carboxylate
CID 55486925
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55515442) is ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(=O)OC)c1C.
What is the InChIKey of ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YDYIVFPJAYWVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-5-31-22(28)18-13(2)19(23-14(18)3)20(26)24-17-7-6-15(12-16(17)21(27)29-4)25-8-10-30-11-9-25/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55515442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).