6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane

C24H21N7OS — CID 71534666

IUPAC6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CC7(COC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H21N7OS/c1-29-10-18(8-26-29)16-2-5-22-27-28-23(31(22)11-16)33-20-3-4-21-17(7-20)6-19(9-25-21)30-12-24(13-30)14-32-15-24/h2-11H,12-15H2,1H3
InChIKeyGNCNEAGBGRHTAT-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.67
Rot. Bonds4

About 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 71534666) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID71534666
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CC7(COC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H21N7OS/c1-29-10-18(8-26-29)16-2-5-22-27-28-23(31(22)11-16)33-20-3-4-21-17(7-20)6-19(9-25-21)30-12-24(13-30)14-32-15-24/h2-11H,12-15H2,1H3
InChIKeyGNCNEAGBGRHTAT-UHFFFAOYSA-N
XLogP3.67
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 71534666) is 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CC7(COC7)C6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is GNCNEAGBGRHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-29-10-18(8-26-29)16-2-5-22-27-28-23(31(22)11-16)33-20-3-4-21-17(7-20)6-19(9-25-21)30-12-24(13-30)14-32-15-24/h2-11H,12-15H2,1H3.
What are the key properties of 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 455.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 71534666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).