[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate

C27H30Cl2N4O3 — CID 20682000

IUPAC[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N4O3/c1-14-10-15(2)17(16(3)11-14)12-18-22(30-6)24(33-23(18)31-26(32-33)27(4,5)13-34)36-25(35)21-19(28)8-7-9-20(21)29/h7-9,13-17H,10-12H2,1-5H3,(H,31,32)
InChIKeyKOHHADVMUBHXIV-UHFFFAOYSA-N
MW529.47 g/mol
LogP7.08
Rot. Bonds6

About [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate

[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate (PubChem CID 20682000) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate
PubChem CID20682000
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N4O3/c1-14-10-15(2)17(16(3)11-14)12-18-22(30-6)24(33-23(18)31-26(32-33)27(4,5)13-34)36-25(35)21-19(28)8-7-9-20(21)29/h7-9,13-17H,10-12H2,1-5H3,(H,31,32)
InChIKeyKOHHADVMUBHXIV-UHFFFAOYSA-N
XLogP7.08
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate?
The IUPAC name of [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate (CID 20682000) is [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C(C)(C)C=O)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate?
The InChIKey is KOHHADVMUBHXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-14-10-15(2)17(16(3)11-14)12-18-22(30-6)24(33-23(18)31-26(32-33)27(4,5)13-34)36-25(35)21-19(28)8-7-9-20(21)29/h7-9,13-17H,10-12H2,1-5H3,(H,31,32).
What are the key properties of [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate?
[6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate has a molecular weight of 529.47 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(2-methyl-1-oxopropan-2-yl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 20682000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).