[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone

C21H27N5O4 — CID 98064894

IUPAC[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(C(=O)c2cnccn2)C3)c(OCC)n1
InChIInChI=1S/C21H27N5O4/c1-3-29-18-16(10-24-20(25-18)30-4-2)21(28)14-6-5-7-15(21)13-26(12-14)19(27)17-11-22-8-9-23-17/h8-11,14-15,28H,3-7,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFCHRRBFXLXSFTJ-HUUCEWRRSA-N
MW413.48 g/mol
LogP1.82
Rot. Bonds6

About [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone

[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone (PubChem CID 98064894) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
PubChem CID98064894
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(C(=O)c2cnccn2)C3)c(OCC)n1
InChIInChI=1S/C21H27N5O4/c1-3-29-18-16(10-24-20(25-18)30-4-2)21(28)14-6-5-7-15(21)13-26(12-14)19(27)17-11-22-8-9-23-17/h8-11,14-15,28H,3-7,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFCHRRBFXLXSFTJ-HUUCEWRRSA-N
XLogP1.82
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(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
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
(3-ethyl-4-hydroxypyrrolidin-1-yl)-pyrazin-2-ylmethanone
CID 136518326
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 122268128
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
[(3R)-3-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 94475780
[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379571
4-ethoxy-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 108566859

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone (CID 98064894) is [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone is CCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(C(=O)c2cnccn2)C3)c(OCC)n1.
What is the InChIKey of [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The InChIKey is FCHRRBFXLXSFTJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-29-18-16(10-24-20(25-18)30-4-2)21(28)14-6-5-7-15(21)13-26(12-14)19(27)17-11-22-8-9-23-17/h8-11,14-15,28H,3-7,12-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 413.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 98064894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).