[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate

C25H29N5O3 — CID 18339599

IUPAC[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate
SMILES[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(C)=O)c3)[nH]n2c1OC=O
InChIInChI=1S/C25H29N5O3/c1-14-7-6-8-15(2)19(14)12-20-22(26-5)25(33-13-31)30-24(20)28-23(29-30)18-10-9-16(3)21(11-18)27-17(4)32/h9-11,13-15,19H,6-8,12H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyOLVNHIIATKNVQK-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.30
Rot. Bonds6

About [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate

[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate (PubChem CID 18339599) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate
PubChem CID18339599
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate
SMILES[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(C)=O)c3)[nH]n2c1OC=O
InChIInChI=1S/C25H29N5O3/c1-14-7-6-8-15(2)19(14)12-20-22(26-5)25(33-13-31)30-24(20)28-23(29-30)18-10-9-16(3)21(11-18)27-17(4)32/h9-11,13-15,19H,6-8,12H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyOLVNHIIATKNVQK-UHFFFAOYSA-N
XLogP5.30
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
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 [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate?
The IUPAC name of [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate (CID 18339599) is [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate.
What is the SMILES notation for [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate?
The canonical SMILES for [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate is [C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(C)=O)c3)[nH]n2c1OC=O.
What is the InChIKey of [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate?
The InChIKey is OLVNHIIATKNVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-14-7-6-8-15(2)19(14)12-20-22(26-5)25(33-13-31)30-24(20)28-23(29-30)18-10-9-16(3)21(11-18)27-17(4)32/h9-11,13-15,19H,6-8,12H2,1-4H3,(H,27,32)(H,28,29).
What are the key properties of [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate?
[2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate has a molecular weight of 447.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylphenyl)-7-[(2,6-dimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate is sourced from PubChem (CID 18339599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).