1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea

C31H38N8O3 — CID 46884533

About 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (PubChem CID 46884533) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
• PubChem CID: 46884533
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea
• SMILES: O=C(Nc1ccc(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C31H38N8O3/c40-31(34-24-5-7-25(8-6-24)38-15-13-32-14-16-38)33-23-3-1-21(2-4-23)28-35-29(22-11-17-41-18-12-22)37-30(36-28)39-26-9-10-27(39)20-42-19-26/h1-8,22,26-27,32H,9-20H2,(H2,33,34,40)
• InChIKey: NHZTZOWHFHJNQD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?

The IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea (CID 46884533) is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea.

What is the SMILES notation for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?

The canonical SMILES for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is O=C(Nc1ccc(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1.

What is the InChIKey of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?

The InChIKey is NHZTZOWHFHJNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c40-31(34-24-5-7-25(8-6-24)38-15-13-32-14-16-38)33-23-3-1-21(2-4-23)28-35-29(22-11-17-41-18-12-22)37-30(36-28)39-26-9-10-27(39)20-42-19-26/h1-8,22,26-27,32H,9-20H2,(H2,33,34,40).

What are the key properties of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea?

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea has a molecular weight of 570.70 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-piperazin-1-ylphenyl)urea is sourced from PubChem (CID 46884533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).