(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

C21H34N4O — CID 155880641

About (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 155880641) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

• Compound Name: (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
• PubChem CID: 155880641
• Molecular Formula: C21H34N4O
• Molecular Weight: 358.53 g/mol
• Exact Mass: 358.27
• IUPAC Name: (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
• SMILES: CC(C)Cn1cnnc1C1CN(C(=O)C2(C)CCCCC2)CC12CCC2
• InChI: InChI=1S/C21H34N4O/c1-16(2)12-25-15-22-23-18(25)17-13-24(14-21(17)10-7-11-21)19(26)20(3)8-5-4-6-9-20/h15-17H,4-14H2,1-3H3
• InChIKey: VTDDKLAZSNWDCZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.53
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?

The IUPAC name of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (CID 155880641) is (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.

What is the SMILES notation for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?

The canonical SMILES for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is CC(C)Cn1cnnc1C1CN(C(=O)C2(C)CCCCC2)CC12CCC2.

What is the InChIKey of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?

The InChIKey is VTDDKLAZSNWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16(2)12-25-15-22-23-18(25)17-13-24(14-21(17)10-7-11-21)19(26)20(3)8-5-4-6-9-20/h15-17H,4-14H2,1-3H3.

What are the key properties of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?

(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 358.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 155880641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).