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

C41H47N7O7S2 — CID 21340152

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C41H47N7O7S2/c1-24-8-9-26(3)35(20-24)54-56(50)45-31-12-10-27(4)36(22-31)55-57(51)46-32-21-30(11-13-34(32)47-14-16-52-17-15-47)39-43-40-37(33(42-7)23-48(40)44-39)41(49)53-38-28(5)18-25(2)19-29(38)6/h8-13,20-23,25,28-29,38,45-46H,14-19H2,1-6H3,(H,43,44)
InChIKeyYYXSTZNOSQNVLR-UHFFFAOYSA-N
MW814.00 g/mol
LogP8.01
Rot. Bonds12

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

(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340152) has the molecular formula C41H47N7O7S2 and a molecular weight of 814.00 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]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) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340152
Molecular FormulaC41H47N7O7S2
Molecular Weight814.00 g/mol
Exact Mass813.30
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C41H47N7O7S2/c1-24-8-9-26(3)35(20-24)54-56(50)45-31-12-10-27(4)36(22-31)55-57(51)46-32-21-30(11-13-34(32)47-14-16-52-17-15-47)39-43-40-37(33(42-7)23-48(40)44-39)41(49)53-38-28(5)18-25(2)19-29(38)6/h8-13,20-23,25,28-29,38,45-46H,14-19H2,1-6H3,(H,43,44)
InChIKeyYYXSTZNOSQNVLR-UHFFFAOYSA-N
XLogP8.01
TPSA152.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]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) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340152) is (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]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) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]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) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is YYXSTZNOSQNVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O7S2/c1-24-8-9-26(3)35(20-24)54-56(50)45-31-12-10-27(4)36(22-31)55-57(51)46-32-21-30(11-13-34(32)47-14-16-52-17-15-47)39-43-40-37(33(42-7)23-48(40)44-39)41(49)53-38-28(5)18-25(2)19-29(38)6/h8-13,20-23,25,28-29,38,45-46H,14-19H2,1-6H3,(H,43,44).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 814.00 g/mol, XLogP of 8.01, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).