1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)

C34H48N2O4 — CID 158330998

IUPAC1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)
SMILESCC(C)(C)c1cnn2ccccc12.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2.C8H8O2.C7H6O2.2C4H10/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-4(2)3/h4-8H,1-3H3;1-4H,5-6H2;1-4H,5H2;2*4H,1-3H3
InChIKeyGPZWNHKGQSBEEO-UHFFFAOYSA-N
MW548.77 g/mol
LogP8.83
Rot. Bonds

About 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)

1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane) (PubChem CID 158330998) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane).

Molecular Properties

Compound Name1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)
PubChem CID158330998
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Name1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)
SMILESCC(C)(C)c1cnn2ccccc12.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2.C8H8O2.C7H6O2.2C4H10/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-4(2)3/h4-8H,1-3H3;1-4H,5-6H2;1-4H,5H2;2*4H,1-3H3
InChIKeyGPZWNHKGQSBEEO-UHFFFAOYSA-N
XLogP8.83
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)?
The IUPAC name of 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane) (CID 158330998) is 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane).
What is the SMILES notation for 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)?
The canonical SMILES for 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane) is CC(C)(C)c1cnn2ccccc12.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)?
The InChIKey is GPZWNHKGQSBEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C8H8O2.C7H6O2.2C4H10/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-4(2)3/h4-8H,1-3H3;1-4H,5-6H2;1-4H,5H2;2*4H,1-3H3.
What are the key properties of 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane)?
1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane) has a molecular weight of 548.77 g/mol, XLogP of 8.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;3-tert-butylpyrazolo[1,5-a]pyridine;2,3-dihydro-1,4-benzodioxine;bis(2-methylpropane) is sourced from PubChem (CID 158330998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).