1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide

C41H46N10O5 — CID 178003407

About 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide

1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide (PubChem CID 178003407) has the molecular formula C41H46N10O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
• PubChem CID: 178003407
• Molecular Formula: C41H46N10O5
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.37
• IUPAC Name: 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
• SMILES: C=C(CC)Nc1ccc(CCOc2cc(C=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC)nc5cc(C(N)=O)cc(OC)c54)c23)cc1
• InChI: InChI=1S/C41H46N10O5/c1-7-25(3)44-30-13-11-27(12-14-30)15-18-56-35-21-28(24-52)20-31-37(35)50(41(46-31)47-39(54)33-19-26(4)48-51(33)8-2)17-10-9-16-49-36-32(45-40(49)43-5)22-29(38(42)53)23-34(36)55-6/h9-14,19-24,44H,3,7-8,15-18H2,1-2,4-6H3,(H2,42,53)(H,43,45)(H,46,47,54)/b10-9+
• InChIKey: BIPSXQCNDSCBON-MDZDMXLPSA-N
• XLogP: 6.34
• TPSA: 185.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide (CID 178003407) is 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide is C=C(CC)Nc1ccc(CCOc2cc(C=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC)nc5cc(C(N)=O)cc(OC)c54)c23)cc1.

What is the InChIKey of 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The InChIKey is BIPSXQCNDSCBON-MDZDMXLPSA-N. The full InChI is InChI=1S/C41H46N10O5/c1-7-25(3)44-30-13-11-27(12-14-30)15-18-56-35-21-28(24-52)20-31-37(35)50(41(46-31)47-39(54)33-19-26(4)48-51(33)8-2)17-10-9-16-49-36-32(45-40(49)43-5)22-29(38(42)53)23-34(36)55-6/h9-14,19-24,44H,3,7-8,15-18H2,1-2,4-6H3,(H2,42,53)(H,43,45)(H,46,47,54)/b10-9+.

What are the key properties of 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide has a molecular weight of 758.88 g/mol, XLogP of 6.34, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 178003407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).