1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone

C25H31N3O2 — CID 165420782

IUPAC1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(C(C)=O)ccn5)C4)CN23)cc1
InChIInChI=1S/C25H31N3O2/c1-17(29)20-10-11-26-25(13-20)27-14-18-12-21(16-27)24-5-3-4-23(28(24)15-18)19-6-8-22(30-2)9-7-19/h6-11,13,18,21,23-24H,3-5,12,14-16H2,1-2H3/t18-,21+,23+,24-/m0/s1
InChIKeyULJLTJDRBSSRDC-DAQNBYSMSA-N
MW405.54 g/mol
LogP4.34
Rot. Bonds4

About 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone

1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone (PubChem CID 165420782) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
PubChem CID165420782
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(C(C)=O)ccn5)C4)CN23)cc1
InChIInChI=1S/C25H31N3O2/c1-17(29)20-10-11-26-25(13-20)27-14-18-12-21(16-27)24-5-3-4-23(28(24)15-18)19-6-8-22(30-2)9-7-19/h6-11,13,18,21,23-24H,3-5,12,14-16H2,1-2H3/t18-,21+,23+,24-/m0/s1
InChIKeyULJLTJDRBSSRDC-DAQNBYSMSA-N
XLogP4.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone with MolForge

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Related Compounds

(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
CID 166620103
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171707899
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
CID 166619406
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
CID 166616362
2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone (CID 165420782) is 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cc(C(C)=O)ccn5)C4)CN23)cc1.
What is the InChIKey of 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone?
The InChIKey is ULJLTJDRBSSRDC-DAQNBYSMSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(29)20-10-11-26-25(13-20)27-14-18-12-21(16-27)24-5-3-4-23(28(24)15-18)19-6-8-22(30-2)9-7-19/h6-11,13,18,21,23-24H,3-5,12,14-16H2,1-2H3/t18-,21+,23+,24-/m0/s1.
What are the key properties of 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone?
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone has a molecular weight of 405.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone is sourced from PubChem (CID 165420782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).