3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide

C38H38N12O6 — CID 174227255

About 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide

3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 174227255) has the molecular formula C38H38N12O6 and a molecular weight of 758.80 g/mol. Its IUPAC name is 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 174227255
• Molecular Formula: C38H38N12O6
• Molecular Weight: 758.80 g/mol
• Exact Mass: 758.30
• IUPAC Name: 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: NC(=O)c1cnc2c(c1)nc(NC(=O)c1cccnc1)n2CC=CCn1c(NC(=O)c2cccnc2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C38H38N12O6/c39-32(51)26-18-28-31(30(20-26)56-15-5-10-48-13-16-55-17-14-48)49(37(44-28)46-35(53)24-6-3-8-41-21-24)11-1-2-12-50-34-29(19-27(23-43-34)33(40)52)45-38(50)47-36(54)25-7-4-9-42-22-25/h1-4,6-9,18-23H,5,10-17H2,(H2,39,51)(H2,40,52)(H,44,46,53)(H,45,47,54)
• InChIKey: NRYZFQBILZJQEJ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 240.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.80
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide (CID 174227255) is 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide is NC(=O)c1cnc2c(c1)nc(NC(=O)c1cccnc1)n2CC=CCn1c(NC(=O)c2cccnc2)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is NRYZFQBILZJQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N12O6/c39-32(51)26-18-28-31(30(20-26)56-15-5-10-48-13-16-55-17-14-48)49(37(44-28)46-35(53)24-6-3-8-41-21-24)11-1-2-12-50-34-29(19-27(23-43-34)33(40)52)45-38(50)47-36(54)25-7-4-9-42-22-25/h1-4,6-9,18-23H,5,10-17H2,(H2,39,51)(H2,40,52)(H,44,46,53)(H,45,47,54).

What are the key properties of 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide?

3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 758.80 g/mol, XLogP of 2.63, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 174227255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).