(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H41N5O7S — CID 58805868

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H41N5O7S/c1-19-9-11-29(46-23(5)34(41)39-48(8,43)44)25(15-19)17-26-16-24(10-12-28(26)45-7)32-37-33-30(27(36-6)18-40(33)38-32)35(42)47-31-21(3)13-20(2)14-22(31)4/h9-12,15-16,18,20-23,31H,13-14,17H2,1-5,7-8H3,(H,37,38)(H,39,41)
InChIKeyGBNLQJAGMVRCGX-UHFFFAOYSA-N
MW675.81 g/mol
LogP5.86
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58805868) has the molecular formula C35H41N5O7S and a molecular weight of 675.81 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58805868
Molecular FormulaC35H41N5O7S
Molecular Weight675.81 g/mol
Exact Mass675.27
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H41N5O7S/c1-19-9-11-29(46-23(5)34(41)39-48(8,43)44)25(15-19)17-26-16-24(10-12-28(26)45-7)32-37-33-30(27(36-6)18-40(33)38-32)35(42)47-31-21(3)13-20(2)14-22(31)4/h9-12,15-16,18,20-23,31H,13-14,17H2,1-5,7-8H3,(H,37,38)(H,39,41)
InChIKeyGBNLQJAGMVRCGX-UHFFFAOYSA-N
XLogP5.86
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.86
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) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-methylphenoxy]pentanoic acid
CID 54412745
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid
CID 20707508
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 54414659
[2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20686421
[2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid
CID 91086018
(2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58616619
[2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 54537770
2-(2,3-dimethylphenoxy)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 45354022
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one
CID 112517838
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63325896

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58805868) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GBNLQJAGMVRCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7S/c1-19-9-11-29(46-23(5)34(41)39-48(8,43)44)25(15-19)17-26-16-24(10-12-28(26)45-7)32-37-33-30(27(36-6)18-40(33)38-32)35(42)47-31-21(3)13-20(2)14-22(31)4/h9-12,15-16,18,20-23,31H,13-14,17H2,1-5,7-8H3,(H,37,38)(H,39,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 675.81 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58805868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).