3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide

C48H79N9O2 — CID 167304850

About 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide

3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide (PubChem CID 167304850) has the molecular formula C48H79N9O2 and a molecular weight of 814.22 g/mol. Its IUPAC name is 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide
• PubChem CID: 167304850
• Molecular Formula: C48H79N9O2
• Molecular Weight: 814.22 g/mol
• Exact Mass: 813.64
• IUPAC Name: 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide
• SMILES: CCC1CNC2(CCCCCCCCCC2)CC1CNC(=O)c1cccc(NCC2N(CCOC3CCNCC3)C(c3ccncn3)NN2C2CCCCCCCC2)c1
• InChI: InChI=1S/C48H79N9O2/c1-2-38-35-54-48(25-15-11-7-3-4-8-12-16-26-48)33-40(38)34-52-47(58)39-18-17-19-41(32-39)51-36-45-56(30-31-59-43-22-27-49-28-23-43)46(44-24-29-50-37-53-44)55-57(45)42-20-13-9-5-6-10-14-21-42/h17-19,24,29,32,37-38,40,42-43,45-46,49,51,54-55H,2-16,20-23,25-28,30-31,33-36H2,1H3,(H,52,58)
• InChIKey: CUEYGMNIJKIKMV-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 118.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.22
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide?

The IUPAC name of 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide (CID 167304850) is 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide?

The canonical SMILES for 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide is CCC1CNC2(CCCCCCCCCC2)CC1CNC(=O)c1cccc(NCC2N(CCOC3CCNCC3)C(c3ccncn3)NN2C2CCCCCCCC2)c1.

What is the InChIKey of 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide?

The InChIKey is CUEYGMNIJKIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79N9O2/c1-2-38-35-54-48(25-15-11-7-3-4-8-12-16-26-48)33-40(38)34-52-47(58)39-18-17-19-41(32-39)51-36-45-56(30-31-59-43-22-27-49-28-23-43)46(44-24-29-50-37-53-44)55-57(45)42-20-13-9-5-6-10-14-21-42/h17-19,24,29,32,37-38,40,42-43,45-46,49,51,54-55H,2-16,20-23,25-28,30-31,33-36H2,1H3,(H,52,58).

What are the key properties of 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide?

3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide has a molecular weight of 814.22 g/mol, XLogP of 8.33, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-cyclononyl-4-(2-piperidin-4-yloxyethyl)-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethyl-1-azaspiro[5.10]hexadecan-4-yl)methyl]benzamide is sourced from PubChem (CID 167304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).