1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one

C20H28N2O3 — CID 56890571

IUPAC1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,25-3)19(24)22-12-16(14-5-4-6-15(23)11-14)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18,23H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyHUKBFYFIYMZODX-RCCFBDPRSA-N
MW344.46 g/mol
LogP2.21
Rot. Bonds3

About 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one

1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 56890571) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID56890571
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,25-3)19(24)22-12-16(14-5-4-6-15(23)11-14)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18,23H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyHUKBFYFIYMZODX-RCCFBDPRSA-N
XLogP2.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
(3-fluoro-4-methoxyphenyl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72858563
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
3-ethylsulfanyl-1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133122706
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059
[(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
3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 56909199
(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
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 133129172
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72859835
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is HUKBFYFIYMZODX-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,25-3)19(24)22-12-16(14-5-4-6-15(23)11-14)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18,23H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one?
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 56890571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).