N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C28H38N2O3Si — CID 135065338

IUPACN-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)[Si](C#Cc1c(C(=O)NC(C)(C)c2ccccn2)ccc2c1OCCO2)(C(C)C)C(C)C
InChIInChI=1S/C28H38N2O3Si/c1-19(2)34(20(3)4,21(5)6)18-14-22-23(12-13-24-26(22)33-17-16-32-24)27(31)30-28(7,8)25-11-9-10-15-29-25/h9-13,15,19-21H,16-17H2,1-8H3,(H,30,31)
InChIKeyXHJIDTDKFHAKEF-UHFFFAOYSA-N
MW478.71 g/mol
LogP6.09
Rot. Bonds6

About N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135065338) has the molecular formula C28H38N2O3Si and a molecular weight of 478.71 g/mol. Its IUPAC name is N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135065338
Molecular FormulaC28H38N2O3Si
Molecular Weight478.71 g/mol
Exact Mass478.27
IUPAC NameN-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)[Si](C#Cc1c(C(=O)NC(C)(C)c2ccccn2)ccc2c1OCCO2)(C(C)C)C(C)C
InChIInChI=1S/C28H38N2O3Si/c1-19(2)34(20(3)4,21(5)6)18-14-22-23(12-13-24-26(22)33-17-16-32-24)27(31)30-28(7,8)25-11-9-10-15-29-25/h9-13,15,19-21H,16-17H2,1-8H3,(H,30,31)
InChIKeyXHJIDTDKFHAKEF-UHFFFAOYSA-N
XLogP6.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135065338) is N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)[Si](C#Cc1c(C(=O)NC(C)(C)c2ccccn2)ccc2c1OCCO2)(C(C)C)C(C)C.
What is the InChIKey of N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XHJIDTDKFHAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3Si/c1-19(2)34(20(3)4,21(5)6)18-14-22-23(12-13-24-26(22)33-17-16-32-24)27(31)30-28(7,8)25-11-9-10-15-29-25/h9-13,15,19-21H,16-17H2,1-8H3,(H,30,31).
What are the key properties of N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 478.71 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylpropan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135065338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).