[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C43H56N6O8S — CID 20648080

IUPAC[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C43H56N6O8S/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)39-45-40-36(42(50)55-38-30(5)23-28(3)24-31(38)6)37(44-7)41(49(40)46-39)56-43(51)48-18-21-53-22-19-48/h14-17,25-26,28,30-31,38,47H,8-13,18-24H2,1-6H3,(H,45,46)
InChIKeyPJBXDTWVULPQNJ-UHFFFAOYSA-N
MW817.02 g/mol
LogP9.36
Rot. Bonds16

About [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20648080) has the molecular formula C43H56N6O8S and a molecular weight of 817.02 g/mol. Its IUPAC name is [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20648080
Molecular FormulaC43H56N6O8S
Molecular Weight817.02 g/mol
Exact Mass816.39
IUPAC Name[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C43H56N6O8S/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)39-45-40-36(42(50)55-38-30(5)23-28(3)24-31(38)6)37(44-7)41(49(40)46-39)56-43(51)48-18-21-53-22-19-48/h14-17,25-26,28,30-31,38,47H,8-13,18-24H2,1-6H3,(H,45,46)
InChIKeyPJBXDTWVULPQNJ-UHFFFAOYSA-N
XLogP9.36
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-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) 6-isocyano-2-[4-methoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707466
(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
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20580406
(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
[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603022

Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20648080) is [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is PJBXDTWVULPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O8S/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)39-45-40-36(42(50)55-38-30(5)23-28(3)24-31(38)6)37(44-7)41(49(40)46-39)56-43(51)48-18-21-53-22-19-48/h14-17,25-26,28,30-31,38,47H,8-13,18-24H2,1-6H3,(H,45,46).
What are the key properties of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 817.02 g/mol, XLogP of 9.36, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).