N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C31H38N8O5 — CID 67028946

About N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 67028946) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 67028946
• Molecular Formula: C31H38N8O5
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: COCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCCC4COC5)n3)cc2)cc1
• InChI: InChI=1S/C31H38N8O5/c1-42-16-13-32-28(40)22-7-11-24(12-8-22)34-31(41)33-23-9-5-21(6-10-23)27-35-29(38-14-17-43-18-15-38)37-30(36-27)39-25-3-2-4-26(39)20-44-19-25/h5-12,25-26H,2-4,13-20H2,1H3,(H,32,40)(H2,33,34,41)
• InChIKey: QSBKAGGDSDXUTB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 143.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 67028946) is N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is COCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCCC4COC5)n3)cc2)cc1.

What is the InChIKey of N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is QSBKAGGDSDXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O5/c1-42-16-13-32-28(40)22-7-11-24(12-8-22)34-31(41)33-23-9-5-21(6-10-23)27-35-29(38-14-17-43-18-15-38)37-30(36-27)39-25-3-2-4-26(39)20-44-19-25/h5-12,25-26H,2-4,13-20H2,1H3,(H,32,40)(H2,33,34,41).

What are the key properties of N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 602.70 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67028946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).