[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C49H57N7O6 — CID 135673928

About [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 135673928) has the molecular formula C49H57N7O6 and a molecular weight of 840.04 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 135673928
• Molecular Formula: C49H57N7O6
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.44
• IUPAC Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3ccc(Oc4ccncc4)c(N(C(C)=O)c4ccccc4)c3)nn2c1OC(=O)N1C(C)CCCC1C
• InChI: InChI=1S/C49H57N7O6/c1-29(2)25-35-26-30(3)27-38(49(7,8)9)43(35)61-47(58)41-42(50-10)46(62-48(59)54-31(4)15-14-16-32(54)5)56-45(41)52-44(53-56)34-19-20-40(60-37-21-23-51-24-22-37)39(28-34)55(33(6)57)36-17-12-11-13-18-36/h11-13,17-25,28,30-32,35,38,43H,14-16,26-27H2,1-9H3,(H,52,53)
• InChIKey: YHAQFAMSDHVEMF-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 135.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 135673928) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3ccc(Oc4ccncc4)c(N(C(C)=O)c4ccccc4)c3)nn2c1OC(=O)N1C(C)CCCC1C.

What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is YHAQFAMSDHVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N7O6/c1-29(2)25-35-26-30(3)27-38(49(7,8)9)43(35)61-47(58)41-42(50-10)46(62-48(59)54-31(4)15-14-16-32(54)5)56-45(41)52-44(53-56)34-19-20-40(60-37-21-23-51-24-22-37)39(28-34)55(33(6)57)36-17-12-11-13-18-36/h11-13,17-25,28,30-32,35,38,43H,14-16,26-27H2,1-9H3,(H,52,53).

What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 840.04 g/mol, XLogP of 11.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 135673928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).