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

C28H35N5O3 — CID 22896058

IUPAC[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-17-6-8-21(9-7-17)25-30-26-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)27(33(26)31-25)36-28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31)
InChIKeyBBYZHVVRZKWJSD-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.88
Rot. Bonds4

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

[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 22896058) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID22896058
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-17-6-8-21(9-7-17)25-30-26-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)27(33(26)31-25)36-28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31)
InChIKeyBBYZHVVRZKWJSD-UHFFFAOYSA-N
XLogP5.88
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 22896058) is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is BBYZHVVRZKWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-17-6-8-21(9-7-17)25-30-26-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)27(33(26)31-25)36-28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 22896058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).