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

C18H25N3O — CID 133127112

IUPAC3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESNCCC(=O)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H25N3O/c19-9-6-16(22)21-12-15(13-4-2-1-3-5-13)18-17(21)14-7-10-20(18)11-8-14/h1-5,14-15,17-18H,6-12,19H2/t15-,17+,18+/m1/s1
InChIKeyMLNRXEVXHAVJLK-NJAFHUGGSA-N
MW299.42 g/mol
LogP1.42
Rot. Bonds3

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

3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (PubChem CID 133127112) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
PubChem CID133127112
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESNCCC(=O)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H25N3O/c19-9-6-16(22)21-12-15(13-4-2-1-3-5-13)18-17(21)14-7-10-20(18)11-8-14/h1-5,14-15,17-18H,6-12,19H2/t15-,17+,18+/m1/s1
InChIKeyMLNRXEVXHAVJLK-NJAFHUGGSA-N
XLogP1.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.42
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-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
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
2-(3-hydroxyphenyl)-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 133132487
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56888672
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
CID 154892863
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
CID 56889892
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826

Frequently Asked Questions

What is the IUPAC name of 3-amino-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-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (CID 133127112) is 3-amino-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-amino-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-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is NCCC(=O)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The InChIKey is MLNRXEVXHAVJLK-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H25N3O/c19-9-6-16(22)21-12-15(13-4-2-1-3-5-13)18-17(21)14-7-10-20(18)11-8-14/h1-5,14-15,17-18H,6-12,19H2/t15-,17+,18+/m1/s1.
What are the key properties of 3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
3-amino-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 299.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-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 133127112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).