ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

C24H33N5O4 — CID 67548557

IUPACethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)OCC)n3)CC2)n1
InChIInChI=1S/C24H33N5O4/c1-3-32-23(30)21-9-5-7-19(26-21)17-28-13-11-25-12-14-29(16-15-28)18-20-8-6-10-22(27-20)24(31)33-4-2/h5-10,25H,3-4,11-18H2,1-2H3
InChIKeyQYNRLBWBWDHCHD-UHFFFAOYSA-N
MW455.56 g/mol
LogP1.74
Rot. Bonds8

About ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 67548557) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
PubChem CID67548557
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nameethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)OCC)n3)CC2)n1
InChIInChI=1S/C24H33N5O4/c1-3-32-23(30)21-9-5-7-19(26-21)17-28-13-11-25-12-14-29(16-15-28)18-20-8-6-10-22(27-20)24(31)33-4-2/h5-10,25H,3-4,11-18H2,1-2H3
InChIKeyQYNRLBWBWDHCHD-UHFFFAOYSA-N
XLogP1.74
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (CID 67548557) is ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)OCC)n3)CC2)n1.
What is the InChIKey of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is QYNRLBWBWDHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-3-32-23(30)21-9-5-7-19(26-21)17-28-13-11-25-12-14-29(16-15-28)18-20-8-6-10-22(27-20)24(31)33-4-2/h5-10,25H,3-4,11-18H2,1-2H3.
What are the key properties of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67548557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).