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

C48H63N7O6S — CID 21340187

IUPAC(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-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(N4CCCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C48H63N7O6S/c1-30-20-21-32(3)40(28-30)61-62(58)52-38-29-35(22-23-39(38)53-24-14-9-15-25-53)44-50-45-41(47(56)59-43-33(4)26-31(2)27-34(43)5)42(49-6)46(55(45)51-44)60-48(57)54(36-16-10-7-11-17-36)37-18-12-8-13-19-37/h20-23,28-29,31,33-34,36-37,43,52H,7-19,24-27H2,1-5H3,(H,50,51)
InChIKeyZNBAKUZVUZUFKM-UHFFFAOYSA-N
MW866.14 g/mol
LogP11.25
Rot. Bonds11

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

(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340187) has the molecular formula C48H63N7O6S and a molecular weight of 866.14 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340187
Molecular FormulaC48H63N7O6S
Molecular Weight866.14 g/mol
Exact Mass865.46
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-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(N4CCCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C48H63N7O6S/c1-30-20-21-32(3)40(28-30)61-62(58)52-38-29-35(22-23-39(38)53-24-14-9-15-25-53)44-50-45-41(47(56)59-43-33(4)26-31(2)27-34(43)5)42(49-6)46(55(45)51-44)60-48(57)54(36-16-10-7-11-17-36)37-18-12-8-13-19-37/h20-23,28-29,31,33-34,36-37,43,52H,7-19,24-27H2,1-5H3,(H,50,51)
InChIKeyZNBAKUZVUZUFKM-UHFFFAOYSA-N
XLogP11.25
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.14
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[(1-methylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603056
(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340144
1-[2-[(2,5-dimethylphenoxy)methylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid
CID 18341204
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341208
(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341212
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 18739483
(2,4,6-trimethylcyclohexyl) 5-[bis(2-cyanoethyl)carbamoyloxy]-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600177
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600180
3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
CID 20600196
1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
CID 20600274

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340187) is (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-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-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-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(N4CCCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZNBAKUZVUZUFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N7O6S/c1-30-20-21-32(3)40(28-30)61-62(58)52-38-29-35(22-23-39(38)53-24-14-9-15-25-53)44-50-45-41(47(56)59-43-33(4)26-31(2)27-34(43)5)42(49-6)46(55(45)51-44)60-48(57)54(36-16-10-7-11-17-36)37-18-12-8-13-19-37/h20-23,28-29,31,33-34,36-37,43,52H,7-19,24-27H2,1-5H3,(H,50,51).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 866.14 g/mol, XLogP of 11.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).