5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide

C49H45N19O7 — CID 144729465

About 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide

5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 144729465) has the molecular formula C49H45N19O7 and a molecular weight of 1012.02 g/mol. Its IUPAC name is 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 144729465
• Molecular Formula: C49H45N19O7
• Molecular Weight: 1012.02 g/mol
• Exact Mass: 1011.37
• IUPAC Name: 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4=NC(c5nc(C(N)=O)nn5-c5ncc(OC)c6c(C(=O)C(=O)N7CCN(c8nc9ccccn9n8)CC7)c[nH]c56)Cc5ccccc54)CC3)c12
• InChI: InChI=1S/C49H45N19O7/c1-26-55-25-67(59-26)45-37-35(32(74-2)23-53-45)29(21-51-37)39(69)47(72)63-14-12-62(13-15-63)43-28-9-5-4-8-27(28)20-31(56-43)44-58-42(41(50)71)60-68(44)46-38-36(33(75-3)24-54-46)30(22-52-38)40(70)48(73)64-16-18-65(19-17-64)49-57-34-10-6-7-11-66(34)61-49/h4-11,21-25,31,51-52H,12-20H2,1-3H3,(H2,50,71)
• InChIKey: ITOFKEYRACABPH-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 304.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.02
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide (CID 144729465) is 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4=NC(c5nc(C(N)=O)nn5-c5ncc(OC)c6c(C(=O)C(=O)N7CCN(c8nc9ccccn9n8)CC7)c[nH]c56)Cc5ccccc54)CC3)c12.

What is the InChIKey of 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is ITOFKEYRACABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N19O7/c1-26-55-25-67(59-26)45-37-35(32(74-2)23-53-45)29(21-51-37)39(69)47(72)63-14-12-62(13-15-63)43-28-9-5-4-8-27(28)20-31(56-43)44-58-42(41(50)71)60-68(44)46-38-36(33(75-3)24-54-46)30(22-52-38)40(70)48(73)64-16-18-65(19-17-64)49-57-34-10-6-7-11-66(34)61-49/h4-11,21-25,31,51-52H,12-20H2,1-3H3,(H2,50,71).

What are the key properties of 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1012.02 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3,4-dihydroisoquinolin-3-yl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 144729465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).