(2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H51N7O9S — CID 21340183

About (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340183) has the molecular formula C41H51N7O9S and a molecular weight of 817.97 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340183
• Molecular Formula: C41H51N7O9S
• Molecular Weight: 817.97 g/mol
• Exact Mass: 817.35
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-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(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N1CCC(C(O)O)CC1
• InChI: InChI=1S/C41H51N7O9S/c1-23-7-8-25(3)32(21-23)57-58(53)45-30-22-29(9-10-31(30)46-15-17-54-18-16-46)36-43-37-33(40(51)55-35-26(4)19-24(2)20-27(35)5)34(42-6)38(48(37)44-36)56-41(52)47-13-11-28(12-14-47)39(49)50/h7-10,21-22,24,26-28,35,39,45,49-50H,11-20H2,1-5H3,(H,43,44)
• InChIKey: ZBVNBTRGQSGMQG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 184.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.97
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340183) is (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-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(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N1CCC(C(O)O)CC1.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is ZBVNBTRGQSGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O9S/c1-23-7-8-25(3)32(21-23)57-58(53)45-30-22-29(9-10-31(30)46-15-17-54-18-16-46)36-43-37-33(40(51)55-35-26(4)19-24(2)20-27(35)5)34(42-6)38(48(37)44-36)56-41(52)47-13-11-28(12-14-47)39(49)50/h7-10,21-22,24,26-28,35,39,45,49-50H,11-20H2,1-5H3,(H,43,44).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 817.97 g/mol, XLogP of 6.15, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-[4-(dihydroxymethyl)piperidine-1-carbonyl]oxy-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).