1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C21H26N4O2 — CID 135112011

IUPAC1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1ccc(-c2ncc(CN3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)cn2)cc1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-11-16-3-6-19(14-24)25(12-16)13-17-9-22-21(23-10-17)18-4-7-20(27-2)8-5-18/h4-5,7-10,16,19H,3,6,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyOMLDRVDSMQMYPY-QFBILLFUSA-N
MW366.47 g/mol
LogP2.59
Rot. Bonds4

About 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 135112011) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID135112011
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1ccc(-c2ncc(CN3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)cn2)cc1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-11-16-3-6-19(14-24)25(12-16)13-17-9-22-21(23-10-17)18-4-7-20(27-2)8-5-18/h4-5,7-10,16,19H,3,6,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyOMLDRVDSMQMYPY-QFBILLFUSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900696
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72923925
1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133133957
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
[(1R,5R)-6-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72850049
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 156604452

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 135112011) is 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is COc1ccc(-c2ncc(CN3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)cn2)cc1.
What is the InChIKey of 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is OMLDRVDSMQMYPY-QFBILLFUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(26)24-11-16-3-6-19(14-24)25(12-16)13-17-9-22-21(23-10-17)18-4-7-20(27-2)8-5-18/h4-5,7-10,16,19H,3,6,11-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 135112011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).