2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide

C33H38N8O6 — CID 167118834

About 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide

2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide (PubChem CID 167118834) has the molecular formula C33H38N8O6 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
• PubChem CID: 167118834
• Molecular Formula: C33H38N8O6
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
• SMILES: COc1cnc(/N=C/N=C(/N)COCC(=O)NC(C)(C)CCO)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C33H38N8O6/c1-33(2,11-14-42)40-27(43)19-47-18-26(35)38-20-39-31-29-28(25(46-3)17-37-31)24(16-36-29)30(44)32(45)41-12-9-22(10-13-41)23(15-34)21-7-5-4-6-8-21/h4-8,16-17,20,36,42H,9-14,18-19H2,1-3H3,(H,40,43)(H2,35,37,38,39)
• InChIKey: TXHWEWZZGYIDFB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 208.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide (CID 167118834) is 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide is COc1cnc(/N=C/N=C(/N)COCC(=O)NC(C)(C)CCO)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.

What is the InChIKey of 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide?

The InChIKey is TXHWEWZZGYIDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O6/c1-33(2,11-14-42)40-27(43)19-47-18-26(35)38-20-39-31-29-28(25(46-3)17-37-31)24(16-36-29)30(44)32(45)41-12-9-22(10-13-41)23(15-34)21-7-5-4-6-8-21/h4-8,16-17,20,36,42H,9-14,18-19H2,1-3H3,(H,40,43)(H2,35,37,38,39).

What are the key properties of 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide?

2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide has a molecular weight of 642.72 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 167118834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).