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

C30H41N5O4 — CID 20686462

IUPAC[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC
InChIInChI=1S/C30H41N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-18(3)17-21(23)6)28-32-27(33-35(28)29)22-13-11-10-12-19(22)4/h10-13,18,20-21,23,26,37H,8-9,14-17H2,1-6H3,(H,32,33)
InChIKeyWSMIYDWFLPBECR-UHFFFAOYSA-N
MW535.69 g/mol
LogP7.66
Rot. Bonds9

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

[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate (PubChem CID 20686462) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate.

Molecular Properties

Compound Name[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate
PubChem CID20686462
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC
InChIInChI=1S/C30H41N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-18(3)17-21(23)6)28-32-27(33-35(28)29)22-13-11-10-12-19(22)4/h10-13,18,20-21,23,26,37H,8-9,14-17H2,1-6H3,(H,32,33)
InChIKeyWSMIYDWFLPBECR-UHFFFAOYSA-N
XLogP7.66
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.66
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-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?
The IUPAC name of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate (CID 20686462) is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate.
What is the SMILES notation for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?
The canonical SMILES for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate is [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC.
What is the InChIKey of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?
The InChIKey is WSMIYDWFLPBECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-18(3)17-21(23)6)28-32-27(33-35(28)29)22-13-11-10-12-19(22)4/h10-13,18,20-21,23,26,37H,8-9,14-17H2,1-6H3,(H,32,33).
What are the key properties of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?
[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate has a molecular weight of 535.69 g/mol, XLogP of 7.66, 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-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate is sourced from PubChem (CID 20686462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).