2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone

C23H26N2O2 — CID 133132487

IUPAC2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
SMILESO=C(Cc1cccc(O)c1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C23H26N2O2/c26-19-8-4-5-16(13-19)14-21(27)25-15-20(17-6-2-1-3-7-17)23-22(25)18-9-11-24(23)12-10-18/h1-8,13,18,20,22-23,26H,9-12,14-15H2/t20-,22+,23+/m1/s1
InChIKeyYFBRIFOAEKTSTF-PUHATCMVSA-N
MW362.47 g/mol
LogP3.02
Rot. Bonds3

About 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone

2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone (PubChem CID 133132487) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
PubChem CID133132487
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
SMILESO=C(Cc1cccc(O)c1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C23H26N2O2/c26-19-8-4-5-16(13-19)14-21(27)25-15-20(17-6-2-1-3-7-17)23-22(25)18-9-11-24(23)12-10-18/h1-8,13,18,20,22-23,26H,9-12,14-15H2/t20-,22+,23+/m1/s1
InChIKeyYFBRIFOAEKTSTF-PUHATCMVSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
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-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
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
3-[2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl]imidazolidine-2,4-dione
CID 56872036
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
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72894891
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone (CID 133132487) is 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone is O=C(Cc1cccc(O)c1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The InChIKey is YFBRIFOAEKTSTF-PUHATCMVSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-19-8-4-5-16(13-19)14-21(27)25-15-20(17-6-2-1-3-7-17)23-22(25)18-9-11-24(23)12-10-18/h1-8,13,18,20,22-23,26H,9-12,14-15H2/t20-,22+,23+/m1/s1.
What are the key properties of 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone is sourced from PubChem (CID 133132487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).