2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane

C27H27N7OS — CID 71536095

IUPAC2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C27H27N7OS/c1-32-16-21(14-29-32)19-2-5-25-30-31-26(34(25)17-19)36-23-3-4-24-20(13-23)12-22(15-28-24)33-9-6-27(18-33)7-10-35-11-8-27/h2-5,12-17H,6-11,18H2,1H3
InChIKeyQXMNTGNVLMNHEO-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.84
Rot. Bonds4

About 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane

2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 71536095) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID71536095
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C27H27N7OS/c1-32-16-21(14-29-32)19-2-5-25-30-31-26(34(25)17-19)36-23-3-4-24-20(13-23)12-22(15-28-24)33-9-6-27(18-33)7-10-35-11-8-27/h2-5,12-17H,6-11,18H2,1H3
InChIKeyQXMNTGNVLMNHEO-UHFFFAOYSA-N
XLogP4.84
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane (CID 71536095) is 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1.
What is the InChIKey of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is QXMNTGNVLMNHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-32-16-21(14-29-32)19-2-5-25-30-31-26(34(25)17-19)36-23-3-4-24-20(13-23)12-22(15-28-24)33-9-6-27(18-33)7-10-35-11-8-27/h2-5,12-17H,6-11,18H2,1H3.
What are the key properties of 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 497.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 71536095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).