(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C39H52N6O8S2 — CID 20707465

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3cc(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c(OC)c(NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C39H52N6O8S2/c1-9-10-11-12-13-14-17-51-32-16-15-24(2)20-33(32)53-54(47)43-29-21-28(22-30(36(29)50-7)44-55(8,48)49)37-41-38-34(31(40-6)23-45(38)42-37)39(46)52-35-26(4)18-25(3)19-27(35)5/h15-16,20-23,25-27,35,43-44H,9-14,17-19H2,1-5,7-8H3,(H,41,42)
InChIKeyLBVZIZHIABJZGM-UHFFFAOYSA-N
MW797.01 g/mol
LogP8.61
Rot. Bonds18

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707465) has the molecular formula C39H52N6O8S2 and a molecular weight of 797.01 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707465
Molecular FormulaC39H52N6O8S2
Molecular Weight797.01 g/mol
Exact Mass796.33
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3cc(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c(OC)c(NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C39H52N6O8S2/c1-9-10-11-12-13-14-17-51-32-16-15-24(2)20-33(32)53-54(47)43-29-21-28(22-30(36(29)50-7)44-55(8,48)49)37-41-38-34(31(40-6)23-45(38)42-37)39(46)52-35-26(4)18-25(3)19-27(35)5/h15-16,20-23,25-27,35,43-44H,9-14,17-19H2,1-5,7-8H3,(H,41,42)
InChIKeyLBVZIZHIABJZGM-UHFFFAOYSA-N
XLogP8.61
TPSA166.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 58.61
H-Bond Donors ≤ 53
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 (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707465) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-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-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3cc(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c(OC)c(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-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is LBVZIZHIABJZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O8S2/c1-9-10-11-12-13-14-17-51-32-16-15-24(2)20-33(32)53-54(47)43-29-21-28(22-30(36(29)50-7)44-55(8,48)49)37-41-38-34(31(40-6)23-45(38)42-37)39(46)52-35-26(4)18-25(3)19-27(35)5/h15-16,20-23,25-27,35,43-44H,9-14,17-19H2,1-5,7-8H3,(H,41,42).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 797.01 g/mol, XLogP of 8.61, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-(methanesulfonamido)-4-methoxy-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).