(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C30H36N8O6S — CID 54387197

IUPAC(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC
InChIInChI=1S/C30H36N8O6S/c1-7-13-32-38(34-21-11-12-21)30(40)44-28-24(31-5)23(29(39)43-25-18(3)14-17(2)15-19(25)4)27-33-26(35-37(27)28)20-9-8-10-22(16-20)36-45(6,41)42/h8-10,13,16-19,25,36H,7,11-12,14-15H2,1-4,6H3,(H,33,35)/b32-13-
InChIKeySJTOWMHKVXMVTG-VKVKMMGJSA-N
MW636.74 g/mol
LogP5.83
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54387197) has the molecular formula C30H36N8O6S and a molecular weight of 636.74 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID54387197
Molecular FormulaC30H36N8O6S
Molecular Weight636.74 g/mol
Exact Mass636.25
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC
InChIInChI=1S/C30H36N8O6S/c1-7-13-32-38(34-21-11-12-21)30(40)44-28-24(31-5)23(29(39)43-25-18(3)14-17(2)15-19(25)4)27-33-26(35-37(27)28)20-9-8-10-22(16-20)36-45(6,41)42/h8-10,13,16-19,25,36H,7,11-12,14-15H2,1-4,6H3,(H,33,35)/b32-13-
InChIKeySJTOWMHKVXMVTG-VKVKMMGJSA-N
XLogP5.83
TPSA164.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)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

Related Compounds

(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) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20669650
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 23393032
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20648077
(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340189
[7-(2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,3-dihydroindole-1-carboxylate
CID 58616648
(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide
CID 91285831
[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate
CID 20682003
[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
N-[5-(7-isocyano-5-methylidene-6-methylsulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methylphenyl]propanamide;(2,4,6-trimethylcyclohexyl) 7-isocyano-2-[3-(methanesulfonamido)-4-methylphenyl]-5-methylidenepyrrolo[1,2-b][1,2,4]triazole-6-carboxylate
CID 91430216
[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate
CID 22896054
[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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54387197) is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SJTOWMHKVXMVTG-VKVKMMGJSA-N. The full InChI is InChI=1S/C30H36N8O6S/c1-7-13-32-38(34-21-11-12-21)30(40)44-28-24(31-5)23(29(39)43-25-18(3)14-17(2)15-19(25)4)27-33-26(35-37(27)28)20-9-8-10-22(16-20)36-45(6,41)42/h8-10,13,16-19,25,36H,7,11-12,14-15H2,1-4,6H3,(H,33,35)/b32-13-.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 636.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54387197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).