methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate

C33H41N9O7 — CID 154942519

About methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate

methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate (PubChem CID 154942519) has the molecular formula C33H41N9O7 and a molecular weight of 675.75 g/mol. Its IUPAC name is methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
• PubChem CID: 154942519
• Molecular Formula: C33H41N9O7
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.31
• IUPAC Name: methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
• SMILES: CCn1nc(C)cc1Nc1nc2cc(C(=O)OC)ccc2n1C/C=C/CNc1c(OCCCN2CCOCC2)cc(C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C33H41N9O7/c1-4-41-29(18-22(2)38-41)37-33-36-25-19-23(32(44)47-3)8-9-26(25)40(33)12-6-5-10-35-30-27(42(45)46)20-24(31(34)43)21-28(30)49-15-7-11-39-13-16-48-17-14-39/h5-6,8-9,18-21,35H,4,7,10-17H2,1-3H3,(H2,34,43)(H,36,37)/b6-5+
• InChIKey: PXIKWFJWSWQVDV-AATRIKPKSA-N
• XLogP: 3.87
• TPSA: 193.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate (CID 154942519) is methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate is CCn1nc(C)cc1Nc1nc2cc(C(=O)OC)ccc2n1C/C=C/CNc1c(OCCCN2CCOCC2)cc(C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?

The InChIKey is PXIKWFJWSWQVDV-AATRIKPKSA-N. The full InChI is InChI=1S/C33H41N9O7/c1-4-41-29(18-22(2)38-41)37-33-36-25-19-23(32(44)47-3)8-9-26(25)40(33)12-6-5-10-35-30-27(42(45)46)20-24(31(34)43)21-28(30)49-15-7-11-39-13-16-48-17-14-39/h5-6,8-9,18-21,35H,4,7,10-17H2,1-3H3,(H2,34,43)(H,36,37)/b6-5+.

What are the key properties of methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?

methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate has a molecular weight of 675.75 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 154942519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).