(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol

C22H30N4O3 — CID 98064187

IUPAC(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccn2)C3)c(OCC)n1
InChIInChI=1S/C22H30N4O3/c1-3-28-20-19(12-24-21(25-20)29-4-2)22(27)16-8-7-9-17(22)14-26(13-16)15-18-10-5-6-11-23-18/h5-6,10-12,16-17,27H,3-4,7-9,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyZRQLLEXZCAPFMM-IRXDYDNUSA-N
MW398.51 g/mol
LogP2.79
Rot. Bonds7

About (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064187) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064187
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccn2)C3)c(OCC)n1
InChIInChI=1S/C22H30N4O3/c1-3-28-20-19(12-24-21(25-20)29-4-2)22(27)16-8-7-9-17(22)14-26(13-16)15-18-10-5-6-11-23-18/h5-6,10-12,16-17,27H,3-4,7-9,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyZRQLLEXZCAPFMM-IRXDYDNUSA-N
XLogP2.79
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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

Launch Full Analysis

Related Compounds

(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064186
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216520
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064182
(1S,5S)-9-(3-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064055
[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 98064894
(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132312
[(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
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132308
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064187) is (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccn2)C3)c(OCC)n1.
What is the InChIKey of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is ZRQLLEXZCAPFMM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-28-20-19(12-24-21(25-20)29-4-2)22(27)16-8-7-9-17(22)14-26(13-16)15-18-10-5-6-11-23-18/h5-6,10-12,16-17,27H,3-4,7-9,13-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 398.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).