(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C43H47N7O7S — CID 21340159

About (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340159) has the molecular formula C43H47N7O7S and a molecular weight of 805.96 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340159
• Molecular Formula: C43H47N7O7S
• Molecular Weight: 805.96 g/mol
• Exact Mass: 805.33
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)c1ccccc1
• InChI: InChI=1S/C43H47N7O7S/c1-25-13-14-27(3)35(23-25)57-58(54)47-33-24-32(15-16-34(33)49-19-17-48(18-20-49)30(6)51)39-45-40-36(43(53)55-38-28(4)21-26(2)22-29(38)5)37(44-7)41(50(40)46-39)56-42(52)31-11-9-8-10-12-31/h8-16,23-24,26,28-29,38,47H,17-22H2,1-6H3,(H,45,46)
• InChIKey: RZNVOCBHUPXQRI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.96
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340159) is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)c1ccccc1.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is RZNVOCBHUPXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N7O7S/c1-25-13-14-27(3)35(23-25)57-58(54)47-33-24-32(15-16-34(33)49-19-17-48(18-20-49)30(6)51)39-45-40-36(43(53)55-38-28(4)21-26(2)22-29(38)5)37(44-7)41(50(40)46-39)56-42(52)31-11-9-8-10-12-31/h8-16,23-24,26,28-29,38,47H,17-22H2,1-6H3,(H,45,46).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 805.96 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-5-benzoyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).