3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

C20H29Cl2N5O2 — CID 172913258

IUPAC3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCl.Cl.O=C1OC(CN2CCC(c3nnc4ccccn34)CC2)CC12CCNCC2
InChIInChI=1S/C20H27N5O2.2ClH/c26-19-20(6-8-21-9-7-20)13-16(27-19)14-24-11-4-15(5-12-24)18-23-22-17-3-1-2-10-25(17)18;;/h1-3,10,15-16,21H,4-9,11-14H2;2*1H
InChIKeyUVXHKYQJQFSBMP-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.44
Rot. Bonds3

About 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (PubChem CID 172913258) has the molecular formula C20H29Cl2N5O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
PubChem CID172913258
Molecular FormulaC20H29Cl2N5O2
Molecular Weight442.39 g/mol
Exact Mass441.17
IUPAC Name3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCl.Cl.O=C1OC(CN2CCC(c3nnc4ccccn34)CC2)CC12CCNCC2
InChIInChI=1S/C20H27N5O2.2ClH/c26-19-20(6-8-21-9-7-20)13-16(27-19)14-24-11-4-15(5-12-24)18-23-22-17-3-1-2-10-25(17)18;;/h1-3,10,15-16,21H,4-9,11-14H2;2*1H
InChIKeyUVXHKYQJQFSBMP-UHFFFAOYSA-N
XLogP2.44
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The IUPAC name of 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (CID 172913258) is 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.
What is the SMILES notation for 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The canonical SMILES for 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is Cl.Cl.O=C1OC(CN2CCC(c3nnc4ccccn34)CC2)CC12CCNCC2.
What is the InChIKey of 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The InChIKey is UVXHKYQJQFSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.2ClH/c26-19-20(6-8-21-9-7-20)13-16(27-19)14-24-11-4-15(5-12-24)18-23-22-17-3-1-2-10-25(17)18;;/h1-3,10,15-16,21H,4-9,11-14H2;2*1H.
What are the key properties of 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is sourced from PubChem (CID 172913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).