(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C30H33N5O3 — CID 54414659

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54414659) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 54414659
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3cc(Nc4ccccc4C)ccc3OC)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C30H33N5O3/c1-17-13-19(3)27(20(4)14-17)38-30(36)26-24(31-5)16-35-29(26)33-28(34-35)22-15-21(11-12-25(22)37-6)32-23-10-8-7-9-18(23)2/h7-12,15-17,19-20,27,32H,13-14H2,1-4,6H3,(H,33,34)
• InChIKey: AMMBDNBFGQEDBV-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 85.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54414659) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

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

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3cc(Nc4ccccc4C)ccc3OC)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is AMMBDNBFGQEDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-17-13-19(3)27(20(4)14-17)38-30(36)26-24(31-5)16-35-29(26)33-28(34-35)22-15-21(11-12-25(22)37-6)32-23-10-8-7-9-18(23)2/h7-12,15-17,19-20,27,32H,13-14H2,1-4,6H3,(H,33,34).

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54414659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).