ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C42H43Cl2N11O4 — CID 20606911

About ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20606911) has the molecular formula C42H43Cl2N11O4 and a molecular weight of 836.79 g/mol. Its IUPAC name is ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20606911
• Molecular Formula: C42H43Cl2N11O4
• Molecular Weight: 836.79 g/mol
• Exact Mass: 835.29
• IUPAC Name: ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]C1=C(C(=O)OCC)c2nc(-c3cccc(NC(=O)C(CCCC)Oc4ccc(C)cc4C)c3)nn2/C1=N/c1ccc(N(CC)CCNc2nc(Cl)nc(Cl)n2)cc1
• InChI: InChI=1S/C42H43Cl2N11O4/c1-7-10-14-32(59-31-20-15-25(4)23-26(31)5)38(56)48-29-13-11-12-27(24-29)35-49-36-33(39(57)58-9-3)34(45-6)37(55(36)53-35)47-28-16-18-30(19-17-28)54(8-2)22-21-46-42-51-40(43)50-41(44)52-42/h11-13,15-20,23-24,32H,7-10,14,21-22H2,1-5H3,(H,48,56)(H,46,50,51,52)/b47-37+
• InChIKey: WVOIKAPSTUKCRS-XDRPERJMSA-N
• XLogP: 8.35
• TPSA: 166.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.79
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20606911) is ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OCC)c2nc(-c3cccc(NC(=O)C(CCCC)Oc4ccc(C)cc4C)c3)nn2/C1=N/c1ccc(N(CC)CCNc2nc(Cl)nc(Cl)n2)cc1.

What is the InChIKey of ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is WVOIKAPSTUKCRS-XDRPERJMSA-N. The full InChI is InChI=1S/C42H43Cl2N11O4/c1-7-10-14-32(59-31-20-15-25(4)23-26(31)5)38(56)48-29-13-11-12-27(24-29)35-49-36-33(39(57)58-9-3)34(45-6)37(55(36)53-35)47-28-16-18-30(19-17-28)54(8-2)22-21-46-42-51-40(43)50-41(44)52-42/h11-13,15-20,23-24,32H,7-10,14,21-22H2,1-5H3,(H,48,56)(H,46,50,51,52)/b47-37+.

What are the key properties of ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 836.79 g/mol, XLogP of 8.35, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20606911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).