(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H42N6O3 — CID 59211540

About (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59211540) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 59211540
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(C)ccc3OC)nn2/C1=N/c1ccc(N(CC)CC)cc1C
• InChI: InChI=1S/C35H42N6O3/c1-10-40(11-2)25-13-14-27(22(5)19-25)37-34-30(36-8)29(35(42)44-31-23(6)16-21(4)17-24(31)7)33-38-32(39-41(33)34)26-18-20(3)12-15-28(26)43-9/h12-15,18-19,21,23-24,31H,10-11,16-17H2,1-7,9H3/b37-34+
• InChIKey: KLAZSVWUMUCAMW-NFSLGCCLSA-N
• XLogP: 7.25
• TPSA: 86.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59211540) is (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(C)ccc3OC)nn2/C1=N/c1ccc(N(CC)CC)cc1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is KLAZSVWUMUCAMW-NFSLGCCLSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-10-40(11-2)25-13-14-27(22(5)19-25)37-34-30(36-8)29(35(42)44-31-23(6)16-21(4)17-24(31)7)33-38-32(39-41(33)34)26-18-20(3)12-15-28(26)43-9/h12-15,18-19,21,23-24,31H,10-11,16-17H2,1-7,9H3/b37-34+.

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59211540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).