methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate

C20H33N3O6 — CID 135349101

IUPACmethyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCNCCOCCOCC2)n1
InChIInChI=1S/C20H33N3O6/c1-25-20(24)19-4-2-3-18(22-19)17-23-7-11-28-15-13-26-9-5-21-6-10-27-14-16-29-12-8-23/h2-4,21H,5-17H2,1H3
InChIKeyHCUXDHNQNACWQF-UHFFFAOYSA-N
MW411.50 g/mol
LogP0.34
Rot. Bonds3

About methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate

methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate (PubChem CID 135349101) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate
PubChem CID135349101
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Namemethyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCNCCOCCOCC2)n1
InChIInChI=1S/C20H33N3O6/c1-25-20(24)19-4-2-3-18(22-19)17-23-7-11-28-15-13-26-9-5-21-6-10-27-14-16-29-12-8-23/h2-4,21H,5-17H2,1H3
InChIKeyHCUXDHNQNACWQF-UHFFFAOYSA-N
XLogP0.34
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate (CID 135349101) is methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCNCCOCCOCC2)n1.
What is the InChIKey of methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate?
The InChIKey is HCUXDHNQNACWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-25-20(24)19-4-2-3-18(22-19)17-23-7-11-28-15-13-26-9-5-21-6-10-27-14-16-29-12-8-23/h2-4,21H,5-17H2,1H3.
What are the key properties of methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate?
methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-ylmethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135349101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).