1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide

C45H56N10O11 — CID 164540739

About 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 164540739) has the molecular formula C45H56N10O11 and a molecular weight of 913.00 g/mol. Its IUPAC name is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 164540739
• Molecular Formula: C45H56N10O11
• Molecular Weight: 913.00 g/mol
• Exact Mass: 912.41
• IUPAC Name: 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide
• SMILES: C#CCOCCOCCOCCOCCC(=O)NCC(CO)(CO)NCCCNC(=O)c1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C45H56N10O11/c1-3-17-63-19-21-65-23-24-66-22-20-64-18-12-37(58)50-28-45(29-56,30-57)52-14-7-13-47-43(60)41-51-31-55(53-41)42-39-38(36(62-2)27-49-42)35(26-48-39)40(59)44(61)54-15-10-33(11-16-54)34(25-46)32-8-5-4-6-9-32/h1,4-6,8-9,26-27,31,48,52,56-57H,7,10-24,28-30H2,2H3,(H,47,60)(H,50,58)
• InChIKey: GCJTUSRXDJSAKA-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 277.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.00
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide (CID 164540739) is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide is C#CCOCCOCCOCCOCCC(=O)NCC(CO)(CO)NCCCNC(=O)c1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is GCJTUSRXDJSAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N10O11/c1-3-17-63-19-21-65-23-24-66-22-20-64-18-12-37(58)50-28-45(29-56,30-57)52-14-7-13-47-43(60)41-51-31-55(53-41)42-39-38(36(62-2)27-49-42)35(26-48-39)40(59)44(61)54-15-10-33(11-16-54)34(25-46)32-8-5-4-6-9-32/h1,4-6,8-9,26-27,31,48,52,56-57H,7,10-24,28-30H2,2H3,(H,47,60)(H,50,58).

What are the key properties of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide?

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 913.00 g/mol, XLogP of 0.57, 28 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164540739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).