ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C20H22N6O3 — CID 154869647

IUPACethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccn4nncc4c3)CC2)nc1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(28)16-4-5-18(21-13-16)24-7-3-8-25(11-10-24)19(27)15-6-9-26-17(12-15)14-22-23-26/h4-6,9,12-14H,2-3,7-8,10-11H2,1H3
InChIKeyUKVZZALIABOQAO-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.65
Rot. Bonds4

About ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 154869647) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID154869647
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nameethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccn4nncc4c3)CC2)nc1
InChIInChI=1S/C20H22N6O3/c1-2-29-20(28)16-4-5-18(21-13-16)24-7-3-8-25(11-10-24)19(27)15-6-9-26-17(12-15)14-22-23-26/h4-6,9,12-14H,2-3,7-8,10-11H2,1H3
InChIKeyUKVZZALIABOQAO-UHFFFAOYSA-N
XLogP1.65
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 154869647) is ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccn4nncc4c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is UKVZZALIABOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-29-20(28)16-4-5-18(21-13-16)24-7-3-8-25(11-10-24)19(27)15-6-9-26-17(12-15)14-22-23-26/h4-6,9,12-14H,2-3,7-8,10-11H2,1H3.
What are the key properties of ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 154869647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).