2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C24H26N4O3 — CID 76794673

IUPAC2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2
InChIInChI=1S/C24H26N4O3/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28)
InChIKeyNNGQYXDUXXXLRQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.50
Rot. Bonds3

About 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 76794673) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID76794673
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2
InChIInChI=1S/C24H26N4O3/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28)
InChIKeyNNGQYXDUXXXLRQ-UHFFFAOYSA-N
XLogP4.50
TPSA94.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 76794673) is 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is Cc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.
What is the InChIKey of 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is NNGQYXDUXXXLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28).
What are the key properties of 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 418.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 76794673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).