tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate

C27H33N3O5 — CID 175416089

IUPACtert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1OCC1c1cc(-c2ccc(O)cc2)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29(4)25-22(16-34-25)20-13-18(17-8-10-19(31)11-9-17)14-23-21(20)15-28-30(23)24-7-5-6-12-33-24/h8-11,13-15,22,24-25,31H,5-7,12,16H2,1-4H3
InChIKeyWQNBUOPZHZELEI-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate

tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate (PubChem CID 175416089) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
PubChem CID175416089
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1OCC1c1cc(-c2ccc(O)cc2)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29(4)25-22(16-34-25)20-13-18(17-8-10-19(31)11-9-17)14-23-21(20)15-28-30(23)24-7-5-6-12-33-24/h8-11,13-15,22,24-25,31H,5-7,12,16H2,1-4H3
InChIKeyWQNBUOPZHZELEI-UHFFFAOYSA-N
XLogP5.41
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate (CID 175416089) is tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1OCC1c1cc(-c2ccc(O)cc2)cc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate?
The InChIKey is WQNBUOPZHZELEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29(4)25-22(16-34-25)20-13-18(17-8-10-19(31)11-9-17)14-23-21(20)15-28-30(23)24-7-5-6-12-33-24/h8-11,13-15,22,24-25,31H,5-7,12,16H2,1-4H3.
What are the key properties of tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate?
tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate has a molecular weight of 479.58 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175416089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).