ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate

C18H20N8O6 — CID 46853533

About ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate

ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate (PubChem CID 46853533) has the molecular formula C18H20N8O6 and a molecular weight of 444.41 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate
• PubChem CID: 46853533
• Molecular Formula: C18H20N8O6
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.15
• IUPAC Name: ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
• InChI: InChI=1S/C18H20N8O6/c1-5-32-18(29)15-20-13(9-25(15)4)22-17(28)14-19-12(8-24(14)3)21-16(27)11-6-10(26(30)31)7-23(11)2/h6-9H,5H2,1-4H3,(H,21,27)(H,22,28)
• InChIKey: VUWADHCQVWWPTJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 168.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate?

The IUPAC name of ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate (CID 46853533) is ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate.

What is the SMILES notation for ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate?

The canonical SMILES for ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.

What is the InChIKey of ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate?

The InChIKey is VUWADHCQVWWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O6/c1-5-32-18(29)15-20-13(9-25(15)4)22-17(28)14-19-12(8-24(14)3)21-16(27)11-6-10(26(30)31)7-23(11)2/h6-9H,5H2,1-4H3,(H,21,27)(H,22,28).

What are the key properties of ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate?

ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 46853533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).