2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

C22H27BrN6O2 — CID 135143164

About 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide (PubChem CID 135143164) has the molecular formula C22H27BrN6O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
• PubChem CID: 135143164
• Molecular Formula: C22H27BrN6O2
• Molecular Weight: 487.40 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
• SMILES: CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(Br)c3c2n1C1CCC(CC#N)CC1
• InChI: InChI=1S/C22H27BrN6O2/c1-22(2,31)12-27-18(30)9-17-28-16-11-26-21-19(15(23)10-25-21)20(16)29(17)14-5-3-13(4-6-14)7-8-24/h10-11,13-14,31H,3-7,9,12H2,1-2H3,(H,25,26)(H,27,30)
• InChIKey: HUGQKFFWYKHRCI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 119.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The IUPAC name of 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide (CID 135143164) is 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide.

What is the SMILES notation for 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The canonical SMILES for 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide is CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]cc(Br)c3c2n1C1CCC(CC#N)CC1.

What is the InChIKey of 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The InChIKey is HUGQKFFWYKHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O2/c1-22(2,31)12-27-18(30)9-17-28-16-11-26-21-19(15(23)10-25-21)20(16)29(17)14-5-3-13(4-6-14)7-8-24/h10-11,13-14,31H,3-7,9,12H2,1-2H3,(H,25,26)(H,27,30).

What are the key properties of 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide?

2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide has a molecular weight of 487.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-bromo-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide is sourced from PubChem (CID 135143164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).