methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate

C32H42N6O4 — CID 142544383

About methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate

methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate (PubChem CID 142544383) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate
• PubChem CID: 142544383
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate
• SMILES: COC(=O)c1cccc(OCc2nnc(C3CCC(c4cnn(C5CCC(N6CC7(COC7)C6)CC5)c4)CC3)n2C)c1
• InChI: InChI=1S/C32H42N6O4/c1-36-29(17-42-28-5-3-4-24(14-28)31(39)40-2)34-35-30(36)23-8-6-22(7-9-23)25-15-33-38(16-25)27-12-10-26(11-13-27)37-18-32(19-37)20-41-21-32/h3-5,14-16,22-23,26-27H,6-13,17-21H2,1-2H3
• InChIKey: ONTSLKGDMWEHOB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 96.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate?

The IUPAC name of methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate (CID 142544383) is methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate.

What is the SMILES notation for methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate?

The canonical SMILES for methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2nnc(C3CCC(c4cnn(C5CCC(N6CC7(COC7)C6)CC5)c4)CC3)n2C)c1.

What is the InChIKey of methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate?

The InChIKey is ONTSLKGDMWEHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-36-29(17-42-28-5-3-4-24(14-28)31(39)40-2)34-35-30(36)23-8-6-22(7-9-23)25-15-33-38(16-25)27-12-10-26(11-13-27)37-18-32(19-37)20-41-21-32/h3-5,14-16,22-23,26-27H,6-13,17-21H2,1-2H3.

What are the key properties of methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate?

methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate has a molecular weight of 574.73 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-methyl-5-[4-[1-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 142544383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).