[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone

C28H35N5O4 — CID 18739606

IUPAC[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCOCC1
InChIInChI=1S/C28H35N5O4/c1-16-6-8-20(9-7-16)26-30-27-22(25(37-35)21-18(3)14-17(2)15-19(21)4)23(29-5)24(33(27)31-26)28(34)32-10-12-36-13-11-32/h6-9,17-19,21,25,35H,10-15H2,1-4H3,(H,30,31)
InChIKeyMYZWRGJIWVRHFT-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.51
Rot. Bonds5

About [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone

[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 18739606) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone
PubChem CID18739606
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCOCC1
InChIInChI=1S/C28H35N5O4/c1-16-6-8-20(9-7-16)26-30-27-22(25(37-35)21-18(3)14-17(2)15-19(21)4)23(29-5)24(33(27)31-26)28(34)32-10-12-36-13-11-32/h6-9,17-19,21,25,35H,10-15H2,1-4H3,(H,30,31)
InChIKeyMYZWRGJIWVRHFT-UHFFFAOYSA-N
XLogP5.51
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone 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 [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone (CID 18739606) is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone is [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCOCC1.
What is the InChIKey of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is MYZWRGJIWVRHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-16-6-8-20(9-7-16)26-30-27-22(25(37-35)21-18(3)14-17(2)15-19(21)4)23(29-5)24(33(27)31-26)28(34)32-10-12-36-13-11-32/h6-9,17-19,21,25,35H,10-15H2,1-4H3,(H,30,31).
What are the key properties of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone?
[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 505.62 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 18739606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).