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

C26H33N5O4 — CID 20669673

IUPAC[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dimethylcarbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)C
InChIInChI=1S/C26H33N5O4/c1-14-8-10-18(11-9-14)23-28-24-20(22(35-33)19-16(3)12-15(2)13-17(19)4)21(27-5)25(31(24)29-23)34-26(32)30(6)7/h8-11,15-17,19,22,33H,12-13H2,1-4,6-7H3,(H,28,29)
InChIKeyZRAYWODJMNYSBK-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.10
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] N,N-dimethylcarbamate

[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dimethylcarbamate (PubChem CID 20669673) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 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] N,N-dimethylcarbamate.

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] N,N-dimethylcarbamate
PubChem CID20669673
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
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] N,N-dimethylcarbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)C
InChIInChI=1S/C26H33N5O4/c1-14-8-10-18(11-9-14)23-28-24-20(22(35-33)19-16(3)12-15(2)13-17(19)4)21(27-5)25(31(24)29-23)34-26(32)30(6)7/h8-11,15-17,19,22,33H,12-13H2,1-4,6-7H3,(H,28,29)
InChIKeyZRAYWODJMNYSBK-UHFFFAOYSA-N
XLogP6.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.10
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'}

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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] N,N-dimethylcarbamate?
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] N,N-dimethylcarbamate (CID 20669673) is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dimethylcarbamate.
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] N,N-dimethylcarbamate?
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] N,N-dimethylcarbamate is [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)C.
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] N,N-dimethylcarbamate?
The InChIKey is ZRAYWODJMNYSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-14-8-10-18(11-9-14)23-28-24-20(22(35-33)19-16(3)12-15(2)13-17(19)4)21(27-5)25(31(24)29-23)34-26(32)30(6)7/h8-11,15-17,19,22,33H,12-13H2,1-4,6-7H3,(H,28,29).
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] N,N-dimethylcarbamate?
[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 479.58 g/mol, XLogP of 6.10, 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] N,N-dimethylcarbamate is sourced from PubChem (CID 20669673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).