1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea

C23H30N8O3 — CID 67021960

About 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67021960) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 67021960
• Molecular Formula: C23H30N8O3
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CNCC(C3)O4)n2)cc1
• InChI: InChI=1S/C23H30N8O3/c1-24-23(32)26-15-4-2-14(3-5-15)20-27-21(30-10-16-6-7-17(11-30)33-16)29-22(28-20)31-12-18-8-25-9-19(13-31)34-18/h2-5,16-19,25H,6-13H2,1H3,(H2,24,26,32)
• InChIKey: OOSWNFUJOFZZKZ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 67021960) is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CNCC(C3)O4)n2)cc1.

What is the InChIKey of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is OOSWNFUJOFZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-24-23(32)26-15-4-2-14(3-5-15)20-27-21(30-10-16-6-7-17(11-30)33-16)29-22(28-20)31-12-18-8-25-9-19(13-31)34-18/h2-5,16-19,25H,6-13H2,1H3,(H2,24,26,32).

What are the key properties of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 466.55 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67021960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).