[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone

C23H33N5O4 — CID 92589827

IUPAC[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@H]2CN(C(=O)c2cn(CC)nc2C)C3)c(OCC)n1
InChIInChI=1S/C23H33N5O4/c1-5-28-14-18(15(4)26-28)21(29)27-12-16-9-8-10-17(13-27)23(16,30)19-11-24-22(32-7-3)25-20(19)31-6-2/h11,14,16-17,30H,5-10,12-13H2,1-4H3/t16-,17+,23?
InChIKeyNJNSYFGRMGUZNS-NWMVZANLSA-N
MW443.55 g/mol
LogP2.56
Rot. Bonds7

About [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone

[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone (PubChem CID 92589827) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
PubChem CID92589827
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@H]2CN(C(=O)c2cn(CC)nc2C)C3)c(OCC)n1
InChIInChI=1S/C23H33N5O4/c1-5-28-14-18(15(4)26-28)21(29)27-12-16-9-8-10-17(13-27)23(16,30)19-11-24-22(32-7-3)25-20(19)31-6-2/h11,14,16-17,30H,5-10,12-13H2,1-4H3/t16-,17+,23?
InChIKeyNJNSYFGRMGUZNS-NWMVZANLSA-N
XLogP2.56
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone (CID 92589827) is [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone is CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2CN(C(=O)c2cn(CC)nc2C)C3)c(OCC)n1.
What is the InChIKey of [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The InChIKey is NJNSYFGRMGUZNS-NWMVZANLSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-5-28-14-18(15(4)26-28)21(29)27-12-16-9-8-10-17(13-27)23(16,30)19-11-24-22(32-7-3)25-20(19)31-6-2/h11,14,16-17,30H,5-10,12-13H2,1-4H3/t16-,17+,23?.
What are the key properties of [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone has a molecular weight of 443.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 92589827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).