3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one

C21H23N3O3 — CID 56909199

IUPAC3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O3/c25-15-4-1-3-14(11-15)17-12-24(21(27)16-5-2-8-22-20(16)26)18-13-6-9-23(10-7-13)19(17)18/h1-5,8,11,13,17-19,25H,6-7,9-10,12H2,(H,22,26)/t17-,18+,19+/m0/s1
InChIKeyOFENDCAAWYJIKD-IPMKNSEASA-N
MW365.43 g/mol
LogP1.78
Rot. Bonds2

About 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one

3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one (PubChem CID 56909199) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
PubChem CID56909199
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O3/c25-15-4-1-3-14(11-15)17-12-24(21(27)16-5-2-8-22-20(16)26)18-13-6-9-23(10-7-13)19(17)18/h1-5,8,11,13,17-19,25H,6-7,9-10,12H2,(H,22,26)/t17-,18+,19+/m0/s1
InChIKeyOFENDCAAWYJIKD-IPMKNSEASA-N
XLogP1.78
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidin-6-one
CID 56883086
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72892513
(1-ethyl-5-methylpyrazol-4-yl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72924902
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
(2,6-dimethylpyrimidin-4-yl)-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133114345
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
CID 56890571
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059
(3-fluoro-4-methoxyphenyl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72858563
[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 133115018
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
3-ethylsulfanyl-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 72932535

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one (CID 56909199) is 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
The InChIKey is OFENDCAAWYJIKD-IPMKNSEASA-N. The full InChI is InChI=1S/C21H23N3O3/c25-15-4-1-3-14(11-15)17-12-24(21(27)16-5-2-8-22-20(16)26)18-13-6-9-23(10-7-13)19(17)18/h1-5,8,11,13,17-19,25H,6-7,9-10,12H2,(H,22,26)/t17-,18+,19+/m0/s1.
What are the key properties of 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one?
3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one has a molecular weight of 365.43 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).