6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline

C29H32N8S — CID 71534975

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-5-8-28-32-33-29(37(28)20-21)38-26-6-7-27-22(16-26)15-25(18-30-27)36-13-9-24(10-14-36)35-11-3-2-4-12-35/h5-8,15-20,24H,2-4,9-14H2,1H3
InChIKeyQTDCAXYCFZXWPG-UHFFFAOYSA-N
MW524.70 g/mol
LogP5.28
Rot. Bonds5

About 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline (PubChem CID 71534975) has the molecular formula C29H32N8S and a molecular weight of 524.70 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline
PubChem CID71534975
Molecular FormulaC29H32N8S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-5-8-28-32-33-29(37(28)20-21)38-26-6-7-27-22(16-26)15-25(18-30-27)36-13-9-24(10-14-36)35-11-3-2-4-12-35/h5-8,15-20,24H,2-4,9-14H2,1H3
InChIKeyQTDCAXYCFZXWPG-UHFFFAOYSA-N
XLogP5.28
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline (CID 71534975) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCCC7)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The InChIKey is QTDCAXYCFZXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-5-8-28-32-33-29(37(28)20-21)38-26-6-7-27-22(16-26)15-25(18-30-27)36-13-9-24(10-14-36)35-11-3-2-4-12-35/h5-8,15-20,24H,2-4,9-14H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline has a molecular weight of 524.70 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-piperidin-1-ylpiperidin-1-yl)quinoline is sourced from PubChem (CID 71534975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).