2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine

C36H48N10O3S — CID 170639606

About 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine

2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine (PubChem CID 170639606) has the molecular formula C36H48N10O3S and a molecular weight of 700.91 g/mol. Its IUPAC name is 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine.

Molecular Properties

• Compound Name: 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine
• PubChem CID: 170639606
• Molecular Formula: C36H48N10O3S
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.36
• IUPAC Name: 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine
• SMILES: C=N/C(N)=N\C1CCN(S(=O)c2cccc(N3CCC(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC3)c2)CC1
• InChI: InChI=1S/C36H48N10O3S/c1-38-35(37)39-28-12-19-45(20-13-28)50(49)30-5-3-4-29(23-30)44-17-8-25(9-18-44)24-43-15-10-26(11-16-43)27-6-7-31-32(22-27)42(2)41-34(31)46-21-14-33(47)40-36(46)48/h3-7,22-23,25-26,28H,1,8-21,24H2,2H3,(H2,37,39)(H,40,47,48)
• InChIKey: ZJNJEAVWNJIETN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 144.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine?

The IUPAC name of 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine (CID 170639606) is 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine.

What is the SMILES notation for 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine?

The canonical SMILES for 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine is C=N/C(N)=N\C1CCN(S(=O)c2cccc(N3CCC(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC3)c2)CC1.

What is the InChIKey of 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine?

The InChIKey is ZJNJEAVWNJIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O3S/c1-38-35(37)39-28-12-19-45(20-13-28)50(49)30-5-3-4-29(23-30)44-17-8-25(9-18-44)24-43-15-10-26(11-16-43)27-6-7-31-32(22-27)42(2)41-34(31)46-21-14-33(47)40-36(46)48/h3-7,22-23,25-26,28H,1,8-21,24H2,2H3,(H2,37,39)(H,40,47,48).

What are the key properties of 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine?

2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine has a molecular weight of 700.91 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]sulfinylpiperidin-4-yl]-1-methylideneguanidine is sourced from PubChem (CID 170639606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).