methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate

C24H29N7O6 — CID 166485805

About methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate

methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate (PubChem CID 166485805) has the molecular formula C24H29N7O6 and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
• PubChem CID: 166485805
• Molecular Formula: C24H29N7O6
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.22
• IUPAC Name: methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCNC(=O)OC(C)(C)C)nn3)cc12
• InChI: InChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)27-10-5-9-26-22(34)19-14-31(30-29-19)15-6-7-18-17(12-15)16(8-11-25-18)21(33)28-13-20(32)36-4/h6-8,11-12,14H,5,9-10,13H2,1-4H3,(H,26,34)(H,27,35)(H,28,33)
• InChIKey: LTBKWHFGNNNVAU-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 166.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	1.36
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 methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate (CID 166485805) is methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCNC(=O)OC(C)(C)C)nn3)cc12.

What is the InChIKey of methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate?

The InChIKey is LTBKWHFGNNNVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)27-10-5-9-26-22(34)19-14-31(30-29-19)15-6-7-18-17(12-15)16(8-11-25-18)21(33)28-13-20(32)36-4/h6-8,11-12,14H,5,9-10,13H2,1-4H3,(H,26,34)(H,27,35)(H,28,33).

What are the key properties of methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate?

methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate has a molecular weight of 511.54 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 166485805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).