3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol

C50H52N16OS2 — CID 160558083

About 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol

3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 160558083) has the molecular formula C50H52N16OS2 and a molecular weight of 957.21 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

• Compound Name: 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol
• PubChem CID: 160558083
• Molecular Formula: C50H52N16OS2
• Molecular Weight: 957.21 g/mol
• Exact Mass: 956.40
• IUPAC Name: 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol
• SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCN(CCO)CC6)cc5c4)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCNCC6)cc5c4)n3c2)cn1
• InChI: InChI=1S/C26H28N8OS.C24H24N8S/c1-31-17-21(15-28-31)19-3-6-25-29-30-26(34(25)18-19)36-23-4-5-24-20(14-23)13-22(16-27-24)33-8-2-7-32(9-10-33)11-12-35;1-30-15-19(13-27-30)17-3-6-23-28-29-24(32(23)16-17)33-21-4-5-22-18(12-21)11-20(14-26-22)31-9-2-7-25-8-10-31/h3-6,13-18,35H,2,7-12H2,1H3;3-6,11-16,25H,2,7-10H2,1H3
• InChIKey: QYYJFBGPDJCPQM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 163.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.21
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol?

The IUPAC name of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol (CID 160558083) is 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol.

What is the SMILES notation for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol?

The canonical SMILES for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCN(CCO)CC6)cc5c4)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCNCC6)cc5c4)n3c2)cn1.

What is the InChIKey of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol?

The InChIKey is QYYJFBGPDJCPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS.C24H24N8S/c1-31-17-21(15-28-31)19-3-6-25-29-30-26(34(25)18-19)36-23-4-5-24-20(14-23)13-22(16-27-24)33-8-2-7-32(9-10-33)11-12-35;1-30-15-19(13-27-30)17-3-6-23-28-29-24(32(23)16-17)33-21-4-5-22-18(12-21)11-20(14-26-22)31-9-2-7-25-8-10-31/h3-6,13-18,35H,2,7-12H2,1H3;3-6,11-16,25H,2,7-10H2,1H3.

What are the key properties of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol?

3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 957.21 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 160558083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).