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

C45H53N7O8S2 — CID 21340151

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCC(C(=O)OCC)CC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C45H53N7O8S2/c1-9-57-44(53)32-16-18-51(19-17-32)37-15-13-33(42-47-43-40(36(46-8)25-52(43)48-42)45(54)58-41-30(6)20-27(3)21-31(41)7)23-35(37)50-62(56)60-39-24-34(14-12-29(39)5)49-61(55)59-38-22-26(2)10-11-28(38)4/h10-15,22-25,27,30-32,41,49-50H,9,16-21H2,1-7H3,(H,47,48)
InChIKeyHIRDFFTXWVCJRH-UHFFFAOYSA-N
MW884.09 g/mol
LogP8.95
Rot. Bonds14

About (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340151) has the molecular formula C45H53N7O8S2 and a molecular weight of 884.09 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340151
Molecular FormulaC45H53N7O8S2
Molecular Weight884.09 g/mol
Exact Mass883.34
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCC(C(=O)OCC)CC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C45H53N7O8S2/c1-9-57-44(53)32-16-18-51(19-17-32)37-15-13-33(42-47-43-40(36(46-8)25-52(43)48-42)45(54)58-41-30(6)20-27(3)21-31(41)7)23-35(37)50-62(56)60-39-24-34(14-12-29(39)5)49-61(55)59-38-22-26(2)10-11-28(38)4/h10-15,22-25,27,30-32,41,49-50H,9,16-21H2,1-7H3,(H,47,48)
InChIKeyHIRDFFTXWVCJRH-UHFFFAOYSA-N
XLogP8.95
TPSA169.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.09
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340151) is (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCC(C(=O)OCC)CC4)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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is HIRDFFTXWVCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O8S2/c1-9-57-44(53)32-16-18-51(19-17-32)37-15-13-33(42-47-43-40(36(46-8)25-52(43)48-42)45(54)58-41-30(6)20-27(3)21-31(41)7)23-35(37)50-62(56)60-39-24-34(14-12-29(39)5)49-61(55)59-38-22-26(2)10-11-28(38)4/h10-15,22-25,27,30-32,41,49-50H,9,16-21H2,1-7H3,(H,47,48).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 884.09 g/mol, XLogP of 8.95, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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-(4-ethoxycarbonylpiperidin-1-yl)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).