3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

C24H32N4O — CID 72860914

IUPAC3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@@H](c2ccc(C)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C24H32N4O/c1-3-21-25-11-15-26(21)14-10-22(29)28-16-20(18-6-4-17(2)5-7-18)24-23(28)19-8-12-27(24)13-9-19/h4-7,11,15,19-20,23-24H,3,8-10,12-14,16H2,1-2H3/t20-,23+,24+/m0/s1
InChIKeyMYPZTAAFQPFHAI-TUACAJSNSA-N
MW392.55 g/mol
LogP3.23
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (PubChem CID 72860914) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
PubChem CID72860914
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1C[C@@H](c2ccc(C)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C24H32N4O/c1-3-21-25-11-15-26(21)14-10-22(29)28-16-20(18-6-4-17(2)5-7-18)24-23(28)19-8-12-27(24)13-9-19/h4-7,11,15,19-20,23-24H,3,8-10,12-14,16H2,1-2H3/t20-,23+,24+/m0/s1
InChIKeyMYPZTAAFQPFHAI-TUACAJSNSA-N
XLogP3.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72870372
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
2-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56894191
(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72847447
[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 133123287
3-(2-ethylimidazol-1-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 70721497
(2-amino-4-pyridinyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56883230
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56915781
(2-amino-4-pyridinyl)-[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133123055
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (CID 72860914) is 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is CCc1nccn1CCC(=O)N1C[C@@H](c2ccc(C)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The InChIKey is MYPZTAAFQPFHAI-TUACAJSNSA-N. The full InChI is InChI=1S/C24H32N4O/c1-3-21-25-11-15-26(21)14-10-22(29)28-16-20(18-6-4-17(2)5-7-18)24-23(28)19-8-12-27(24)13-9-19/h4-7,11,15,19-20,23-24H,3,8-10,12-14,16H2,1-2H3/t20-,23+,24+/m0/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one has a molecular weight of 392.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is sourced from PubChem (CID 72860914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).