[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-bis(prop-2-enyl)carbamate

C30H37N5O4 — CID 54101403

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-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C30H37N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-19(4)17-21(23)6)28-32-27(33-35(28)29)22-12-10-18(3)11-13-22/h8-13,19-21,23,26,37H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyPKPSXDODKYLCES-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.21
Rot. Bonds9

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-bis(prop-2-enyl)carbamate

[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-bis(prop-2-enyl)carbamate (PubChem CID 54101403) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 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-bis(prop-2-enyl)carbamate.

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-bis(prop-2-enyl)carbamate
PubChem CID54101403
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
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-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C30H37N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-19(4)17-21(23)6)28-32-27(33-35(28)29)22-12-10-18(3)11-13-22/h8-13,19-21,23,26,37H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyPKPSXDODKYLCES-UHFFFAOYSA-N
XLogP7.21
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] N,N-bis(prop-2-enyl)carbamate 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] N,N-bis(prop-2-enyl)carbamate?
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-bis(prop-2-enyl)carbamate (CID 54101403) 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-bis(prop-2-enyl)carbamate.
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-bis(prop-2-enyl)carbamate?
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-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=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-bis(prop-2-enyl)carbamate?
The InChIKey is PKPSXDODKYLCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-19(4)17-21(23)6)28-32-27(33-35(28)29)22-12-10-18(3)11-13-22/h8-13,19-21,23,26,37H,1-2,14-17H2,3-6H3,(H,32,33).
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-bis(prop-2-enyl)carbamate?
[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-bis(prop-2-enyl)carbamate has a molecular weight of 531.66 g/mol, XLogP of 7.21, 9 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-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 54101403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).