2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate

C36H48N10O5S — CID 137160057

About 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate

2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 137160057) has the molecular formula C36H48N10O5S and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate
• PubChem CID: 137160057
• Molecular Formula: C36H48N10O5S
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.35
• IUPAC Name: 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate
• SMILES: [H]/N=C(/C/C(=N\c1cnn(CCOS(C)(=O)=O)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C36H48N10O5S/c1-24-10-8-9-17-45(24)35-43-42-33-16-13-26(23-46(33)35)51-30-15-14-29(27-11-6-7-12-28(27)30)40-34(47)41-32(20-31(37)36(2,3)4)39-25-21-38-44(22-25)18-19-50-52(5,48)49/h6-7,11-13,16,21-24,29-30,37H,8-10,14-15,17-20H2,1-5H3,(H2,39,40,41,47)/b37-31-
• InChIKey: QWLWMUGZHMUPRJ-OXKNFPIISA-N
• XLogP: 5.72
• TPSA: 181.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate?

The IUPAC name of 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate (CID 137160057) is 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate is [H]/N=C(/C/C(=N\c1cnn(CCOS(C)(=O)=O)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate?

The InChIKey is QWLWMUGZHMUPRJ-OXKNFPIISA-N. The full InChI is InChI=1S/C36H48N10O5S/c1-24-10-8-9-17-45(24)35-43-42-33-16-13-26(23-46(33)35)51-30-15-14-29(27-11-6-7-12-28(27)30)40-34(47)41-32(20-31(37)36(2,3)4)39-25-21-38-44(22-25)18-19-50-52(5,48)49/h6-7,11-13,16,21-24,29-30,37H,8-10,14-15,17-20H2,1-5H3,(H2,39,40,41,47)/b37-31-.

What are the key properties of 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate?

2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 732.91 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 137160057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).