N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane

C53H68N8O4 — CID 170762810

About N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane

N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane (PubChem CID 170762810) has the molecular formula C53H68N8O4 and a molecular weight of 881.18 g/mol. Its IUPAC name is N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane.

Molecular Properties

• Compound Name: N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane
• PubChem CID: 170762810
• Molecular Formula: C53H68N8O4
• Molecular Weight: 881.18 g/mol
• Exact Mass: 880.54
• IUPAC Name: N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane
• SMILES: CC.CN(Cc1ccc(C#CC2CC2)cc1C1CC1)c1cn(CC2OCC3(CC3)CO2)nn1.Cc1cc(C#CC2CC2)cc2c1C(N(C)c1cn(CC3OCC4(CC4)CO3)nn1)CCC2
• InChI: InChI=1S/C26H32N4O2.C25H30N4O2.C2H6/c1-18-12-20(9-8-19-6-7-19)13-21-4-3-5-22(25(18)21)29(2)23-14-30(28-27-23)15-24-31-16-26(10-11-26)17-32-24;1-28(23-14-29(27-26-23)15-24-30-16-25(10-11-25)17-31-24)13-21-7-6-19(5-4-18-2-3-18)12-22(21)20-8-9-20;1-2/h12-14,19,22,24H,3-7,10-11,15-17H2,1-2H3;6-7,12,14,18,20,24H,2-3,8-11,13,15-17H2,1H3;1-2H3
• InChIKey: FLHFNQITNFUULR-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 104.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.18
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane?

The IUPAC name of N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane (CID 170762810) is N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane.

What is the SMILES notation for N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane?

The canonical SMILES for N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane is CC.CN(Cc1ccc(C#CC2CC2)cc1C1CC1)c1cn(CC2OCC3(CC3)CO2)nn1.Cc1cc(C#CC2CC2)cc2c1C(N(C)c1cn(CC3OCC4(CC4)CO3)nn1)CCC2.

What is the InChIKey of N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane?

The InChIKey is FLHFNQITNFUULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C25H30N4O2.C2H6/c1-18-12-20(9-8-19-6-7-19)13-21-4-3-5-22(25(18)21)29(2)23-14-30(28-27-23)15-24-31-16-26(10-11-26)17-32-24;1-28(23-14-29(27-26-23)15-24-30-16-25(10-11-25)17-31-24)13-21-7-6-19(5-4-18-2-3-18)12-22(21)20-8-9-20;1-2/h12-14,19,22,24H,3-7,10-11,15-17H2,1-2H3;6-7,12,14,18,20,24H,2-3,8-11,13,15-17H2,1H3;1-2H3.

What are the key properties of N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane?

N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane has a molecular weight of 881.18 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane is sourced from PubChem (CID 170762810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).