9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H26N4O3 — CID 171959797

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cnn3cccnc13)C2
InChIInChI=1S/C28H26N4O3/c33-27(35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24)32-18-10-11-19(32)15-28(34,14-18)25-16-30-31-13-5-12-29-26(25)31/h1-9,12-13,16,18-19,24,34H,10-11,14-15,17H2
InChIKeyLUKPAUBQUYTVDR-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.49
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959797) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959797
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cnn3cccnc13)C2
InChIInChI=1S/C28H26N4O3/c33-27(35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24)32-18-10-11-19(32)15-28(34,14-18)25-16-30-31-13-5-12-29-26(25)31/h1-9,12-13,16,18-19,24,34H,10-11,14-15,17H2
InChIKeyLUKPAUBQUYTVDR-UHFFFAOYSA-N
XLogP4.49
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954488
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956089
9H-fluoren-9-ylmethyl 3-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959947
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-hydroxy-3-imidazo[1,2-a]pyrazin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959722
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964438
9H-fluoren-9-ylmethyl 3-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959797) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cnn3cccnc13)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LUKPAUBQUYTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c33-27(35-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24)32-18-10-11-19(32)15-28(34,14-18)25-16-30-31-13-5-12-29-26(25)31/h1-9,12-13,16,18-19,24,34H,10-11,14-15,17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).