1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid

C36H41ClN6O6S — CID 21340115

IUPAC1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4ccc(C)cc4C)c3)[nH]n2c1Cl
InChIInChI=1S/C36H41ClN6O6S/c1-19-7-10-28(21(3)15-19)49-50(47)41-26-18-25(8-9-27(26)42-13-11-24(12-14-42)35(44)45)33-39-34-29(30(38-6)32(37)43(34)40-33)36(46)48-31-22(4)16-20(2)17-23(31)5/h7-10,15,18,20,22-24,31,41H,11-14,16-17H2,1-5H3,(H,39,40)(H,44,45)
InChIKeyKFPFHXJPRRWMIT-UHFFFAOYSA-N
MW721.28 g/mol
LogP7.75
Rot. Bonds9

About 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid

1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid (PubChem CID 21340115) has the molecular formula C36H41ClN6O6S and a molecular weight of 721.28 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid
PubChem CID21340115
Molecular FormulaC36H41ClN6O6S
Molecular Weight721.28 g/mol
Exact Mass720.25
IUPAC Name1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4ccc(C)cc4C)c3)[nH]n2c1Cl
InChIInChI=1S/C36H41ClN6O6S/c1-19-7-10-28(21(3)15-19)49-50(47)41-26-18-25(8-9-27(26)42-13-11-24(12-14-42)35(44)45)33-39-34-29(30(38-6)32(37)43(34)40-33)36(46)48-31-22(4)16-20(2)17-23(31)5/h7-10,15,18,20,22-24,31,41H,11-14,16-17H2,1-5H3,(H,39,40)(H,44,45)
InChIKeyKFPFHXJPRRWMIT-UHFFFAOYSA-N
XLogP7.75
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.28
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid 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 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid (CID 21340115) is 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4ccc(C)cc4C)c3)[nH]n2c1Cl.
What is the InChIKey of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KFPFHXJPRRWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O6S/c1-19-7-10-28(21(3)15-19)49-50(47)41-26-18-25(8-9-27(26)42-13-11-24(12-14-42)35(44)45)33-39-34-29(30(38-6)32(37)43(34)40-33)36(46)48-31-22(4)16-20(2)17-23(31)5/h7-10,15,18,20,22-24,31,41H,11-14,16-17H2,1-5H3,(H,39,40)(H,44,45).
What are the key properties of 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid?
1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 721.28 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21340115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).