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

C26H32N4O4 — CID 22896054

IUPAC[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H32N4O4/c1-14-11-15(2)18(16(3)12-14)13-19-23(27-5)25(30-24(19)28-17(4)29-30)34-26(31)22-20(32-6)9-8-10-21(22)33-7/h8-10,14-16,18H,11-13H2,1-4,6-7H3,(H,28,29)
InChIKeyJXBMCZXNHZMXOR-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.62
Rot. Bonds6

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

[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate (PubChem CID 22896054) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate
PubChem CID22896054
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H32N4O4/c1-14-11-15(2)18(16(3)12-14)13-19-23(27-5)25(30-24(19)28-17(4)29-30)34-26(31)22-20(32-6)9-8-10-21(22)33-7/h8-10,14-16,18H,11-13H2,1-4,6-7H3,(H,28,29)
InChIKeyJXBMCZXNHZMXOR-UHFFFAOYSA-N
XLogP5.62
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate (CID 22896054) is [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC.
What is the InChIKey of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate?
The InChIKey is JXBMCZXNHZMXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-14-11-15(2)18(16(3)12-14)13-19-23(27-5)25(30-24(19)28-17(4)29-30)34-26(31)22-20(32-6)9-8-10-21(22)33-7/h8-10,14-16,18H,11-13H2,1-4,6-7H3,(H,28,29).
What are the key properties of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate?
[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate has a molecular weight of 464.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 22896054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).