1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide

C34H43N11O5 — CID 167472572

About 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide (PubChem CID 167472572) has the molecular formula C34H43N11O5 and a molecular weight of 685.79 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
• PubChem CID: 167472572
• Molecular Formula: C34H43N11O5
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.34
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C34H43N11O5/c1-7-45-25(15-20(2)41-45)32(48)40-34-39-24-17-22(31(36)47)19-27(50-14-10-11-42(4)5)29(24)44(34)13-9-8-12-43-28-23(38-33(43)37-3)16-21(30(35)46)18-26(28)49-6/h8-9,15-19H,7,10-14H2,1-6H3,(H2,35,46)(H2,36,47)(H,37,38)(H,39,40,48)/b9-8+
• InChIKey: LOZIQTMVNRUMCQ-CMDGGOBGSA-N
• XLogP: 3.00
• TPSA: 202.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide (CID 167472572) is 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)C)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

The InChIKey is LOZIQTMVNRUMCQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H43N11O5/c1-7-45-25(15-20(2)41-45)32(48)40-34-39-24-17-22(31(36)47)19-27(50-14-10-11-42(4)5)29(24)44(34)13-9-8-12-43-28-23(38-33(43)37-3)16-21(30(35)46)18-26(28)49-6/h8-9,15-19H,7,10-14H2,1-6H3,(H2,35,46)(H2,36,47)(H,37,38)(H,39,40,48)/b9-8+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide has a molecular weight of 685.79 g/mol, XLogP of 3.00, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 167472572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).