2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate

C20H20N4O3 — CID 52708799

IUPAC2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCNC(=O)c2ccncc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H20N4O3/c1-14-12-18(15(2)24(14)17-4-3-7-22-13-17)20(26)27-11-10-23-19(25)16-5-8-21-9-6-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25)
InChIKeyVAYVWYAINAPLNW-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.47
Rot. Bonds6

About 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate

2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate (PubChem CID 52708799) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate
PubChem CID52708799
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCNC(=O)c2ccncc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H20N4O3/c1-14-12-18(15(2)24(14)17-4-3-7-22-13-17)20(26)27-11-10-23-19(25)16-5-8-21-9-6-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25)
InChIKeyVAYVWYAINAPLNW-UHFFFAOYSA-N
XLogP2.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate?
The IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate (CID 52708799) is 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate.
What is the SMILES notation for 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate?
The canonical SMILES for 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate is Cc1cc(C(=O)OCCNC(=O)c2ccncc2)c(C)n1-c1cccnc1.
What is the InChIKey of 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate?
The InChIKey is VAYVWYAINAPLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-12-18(15(2)24(14)17-4-3-7-22-13-17)20(26)27-11-10-23-19(25)16-5-8-21-9-6-16/h3-9,12-13H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate?
2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonylamino)ethyl 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylate is sourced from PubChem (CID 52708799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).