ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25N3O4 — CID 42673809

IUPACethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)19-13(2)18(14(3)23-19)17(25)12-24(20(26)16-7-8-16)11-15-6-5-9-22-10-15/h5-6,9-10,16,23H,4,7-8,11-12H2,1-3H3
InChIKeyJCAHOQHDBAOVJN-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.82
Rot. Bonds8

About ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42673809) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42673809
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)19-13(2)18(14(3)23-19)17(25)12-24(20(26)16-7-8-16)11-15-6-5-9-22-10-15/h5-6,9-10,16,23H,4,7-8,11-12H2,1-3H3
InChIKeyJCAHOQHDBAOVJN-UHFFFAOYSA-N
XLogP2.82
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673800
ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672280
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673816
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[2-[furan-2-carbonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670603
2-methoxyethyl 2,4-dimethyl-5-[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55900285
ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091707
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674780
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42673809) is ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)C2CC2)c1C.
What is the InChIKey of ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JCAHOQHDBAOVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-28-21(27)19-13(2)18(14(3)23-19)17(25)12-24(20(26)16-7-8-16)11-15-6-5-9-22-10-15/h5-6,9-10,16,23H,4,7-8,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42673809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).