methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate

C29H27N7O5 — CID 5279769

About methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate

methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 5279769) has the molecular formula C29H27N7O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate
• PubChem CID: 5279769
• Molecular Formula: C29H27N7O5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate
• SMILES: COC(=O)Cc1nc(-c2ccc(OC)c3c(C(=O)C(=O)N4CCN(c5nccc6ccccc56)CC4)c[nH]c23)n[nH]1
• InChI: InChI=1S/C29H27N7O5/c1-40-21-8-7-19(27-32-22(33-34-27)15-23(37)41-2)25-24(21)20(16-31-25)26(38)29(39)36-13-11-35(12-14-36)28-18-6-4-3-5-17(18)9-10-30-28/h3-10,16,31H,11-15H2,1-2H3,(H,32,33,34)
• InChIKey: VPTNOCAWHCBPJS-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate?

The IUPAC name of methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate (CID 5279769) is methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate.

What is the SMILES notation for methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate?

The canonical SMILES for methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate is COC(=O)Cc1nc(-c2ccc(OC)c3c(C(=O)C(=O)N4CCN(c5nccc6ccccc56)CC4)c[nH]c23)n[nH]1.

What is the InChIKey of methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate?

The InChIKey is VPTNOCAWHCBPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O5/c1-40-21-8-7-19(27-32-22(33-34-27)15-23(37)41-2)25-24(21)20(16-31-25)26(38)29(39)36-13-11-35(12-14-36)28-18-6-4-3-5-17(18)9-10-30-28/h3-10,16,31H,11-15H2,1-2H3,(H,32,33,34).

What are the key properties of methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate?

methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 553.58 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 5279769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).