ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate

C24H27N4O3+ — CID 123901389

IUPACethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2=C(c3c[nH+]c4[nH]cc(C(=O)C(C)(C)C)c4n3)CCC2)n1
InChIInChI=1S/C24H26N4O3/c1-5-31-23(30)18-11-7-10-17(27-18)14-8-6-9-15(14)19-13-26-22-20(28-19)16(12-25-22)21(29)24(2,3)4/h7,10-13H,5-6,8-9H2,1-4H3,(H,25,26)/p+1
InChIKeyODRJSBWFPDNZLD-UHFFFAOYSA-O
MW419.51 g/mol
LogP4.27
Rot. Bonds5

About ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate

ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 123901389) has the molecular formula C24H27N4O3+ and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID123901389
Molecular FormulaC24H27N4O3+
Molecular Weight419.51 g/mol
Exact Mass419.21
IUPAC Nameethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2=C(c3c[nH+]c4[nH]cc(C(=O)C(C)(C)C)c4n3)CCC2)n1
InChIInChI=1S/C24H26N4O3/c1-5-31-23(30)18-11-7-10-17(27-18)14-8-6-9-15(14)19-13-26-22-20(28-19)16(12-25-22)21(29)24(2,3)4/h7,10-13H,5-6,8-9H2,1-4H3,(H,25,26)/p+1
InChIKeyODRJSBWFPDNZLD-UHFFFAOYSA-O
XLogP4.27
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 123901389) is ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C2=C(c3c[nH+]c4[nH]cc(C(=O)C(C)(C)C)c4n3)CCC2)n1.
What is the InChIKey of ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is ODRJSBWFPDNZLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N4O3/c1-5-31-23(30)18-11-7-10-17(27-18)14-8-6-9-15(14)19-13-26-22-20(28-19)16(12-25-22)21(29)24(2,3)4/h7,10-13H,5-6,8-9H2,1-4H3,(H,25,26)/p+1.
What are the key properties of ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate?
ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 123901389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).