1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone

C26H32N2O2 — CID 166617678

IUPAC1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C26H32N2O2/c29-25-12-5-4-9-21(25)15-26(30)27-16-20-13-22(18-27)24-11-6-10-23(28(24)17-20)14-19-7-2-1-3-8-19/h1-5,7-9,12,20,22-24,29H,6,10-11,13-18H2/t20-,22+,23+,24-/m0/s1
InChIKeyBOGSDJIJOAPYIY-RBVMOCNTSA-N
MW404.55 g/mol
LogP3.88
Rot. Bonds4

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

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 166617678) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
PubChem CID166617678
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C26H32N2O2/c29-25-12-5-4-9-21(25)15-26(30)27-16-20-13-22(18-27)24-11-6-10-23(28(24)17-20)14-19-7-2-1-3-8-19/h1-5,7-9,12,20,22-24,29H,6,10-11,13-18H2/t20-,22+,23+,24-/m0/s1
InChIKeyBOGSDJIJOAPYIY-RBVMOCNTSA-N
XLogP3.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166623926
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
CID 166614046
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
CID 166613701
2-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethoxy]acetamide
CID 166620797
1-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 166612999
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid
CID 171707078
N-[1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 166622873
methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
CID 166618091
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
CID 166618056
1-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyridin-3-ylethanone
CID 166617541
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
(2R)-2-amino-3-phenyl-1-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166614908

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone (CID 166617678) is 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone is O=C(Cc1ccccc1O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.
What is the InChIKey of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone?
The InChIKey is BOGSDJIJOAPYIY-RBVMOCNTSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-25-12-5-4-9-21(25)15-26(30)27-16-20-13-22(18-27)24-11-6-10-23(28(24)17-20)14-19-7-2-1-3-8-19/h1-5,7-9,12,20,22-24,29H,6,10-11,13-18H2/t20-,22+,23+,24-/m0/s1.
What are the key properties of 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone?
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 404.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 166617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).