2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate

C23H24BrN7O4 — CID 163284722

About 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate

2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate (PubChem CID 163284722) has the molecular formula C23H24BrN7O4 and a molecular weight of 542.39 g/mol. Its IUPAC name is 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate
• PubChem CID: 163284722
• Molecular Formula: C23H24BrN7O4
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.11
• IUPAC Name: 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCNC(=O)[C@@H](C)Nc1nc2c(Br)cccc2c2nc(-c3ccc(OC)cc3)nn12
• InChI: InChI=1S/C23H24BrN7O4/c1-13(21(32)26-11-12-35-23(33)25-2)27-22-28-18-16(5-4-6-17(18)24)20-29-19(30-31(20)22)14-7-9-15(34-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,25,33)(H,26,32)(H,27,28)/t13-/m1/s1
• InChIKey: SIJBDDZGDXTVEM-CYBMUJFWSA-N
• XLogP: 2.99
• TPSA: 131.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate?

The IUPAC name of 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate (CID 163284722) is 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate is CNC(=O)OCCNC(=O)[C@@H](C)Nc1nc2c(Br)cccc2c2nc(-c3ccc(OC)cc3)nn12.

What is the InChIKey of 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate?

The InChIKey is SIJBDDZGDXTVEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24BrN7O4/c1-13(21(32)26-11-12-35-23(33)25-2)27-22-28-18-16(5-4-6-17(18)24)20-29-19(30-31(20)22)14-7-9-15(34-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,25,33)(H,26,32)(H,27,28)/t13-/m1/s1.

What are the key properties of 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate?

2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate has a molecular weight of 542.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[7-bromo-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanoyl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 163284722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).