3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

C18H24N2O2 — CID 133132915

IUPAC3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESO=C(CCO)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24N2O2/c21-11-8-16(22)20-12-15(13-4-2-1-3-5-13)18-17(20)14-6-9-19(18)10-7-14/h1-5,14-15,17-18,21H,6-12H2/t15-,17+,18+/m1/s1
InChIKeyPJMQBYWUFLBTFJ-NJAFHUGGSA-N
MW300.40 g/mol
LogP1.46
Rot. Bonds3

About 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (PubChem CID 133132915) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
PubChem CID133132915
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESO=C(CCO)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H24N2O2/c21-11-8-16(22)20-12-15(13-4-2-1-3-5-13)18-17(20)14-6-9-19(18)10-7-14/h1-5,14-15,17-18,21H,6-12H2/t15-,17+,18+/m1/s1
InChIKeyPJMQBYWUFLBTFJ-NJAFHUGGSA-N
XLogP1.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.46
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
2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 133132487
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-[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
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117813
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (CID 133132915) is 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is O=C(CCO)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The InChIKey is PJMQBYWUFLBTFJ-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-11-8-16(22)20-12-15(13-4-2-1-3-5-13)18-17(20)14-6-9-19(18)10-7-14/h1-5,14-15,17-18,21H,6-12H2/t15-,17+,18+/m1/s1.
What are the key properties of 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one has a molecular weight of 300.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is sourced from PubChem (CID 133132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).