1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone

C21H23NO3 — CID 137341574

IUPAC1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C21H23NO3/c23-13-21(14-24)18-11-22(12-19(18)21)20(25)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,23-24H,10-14H2
InChIKeyKXADBVAXGRIUGX-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.96
Rot. Bonds5

About 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 137341574) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone
PubChem CID137341574
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C21H23NO3/c23-13-21(14-24)18-11-22(12-19(18)21)20(25)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,23-24H,10-14H2
InChIKeyKXADBVAXGRIUGX-UHFFFAOYSA-N
XLogP1.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone with MolForge

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Related Compounds

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-phenylphenyl)ethanone
CID 973340
[6-(hydroxymethyl)-3-[(4-phenylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 138387325
1-[(3R,4R)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 133265703
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 29149621

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone (CID 137341574) is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)N1CC2C(C1)C2(CO)CO.
What is the InChIKey of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is KXADBVAXGRIUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-13-21(14-24)18-11-22(12-19(18)21)20(25)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,23-24H,10-14H2.
What are the key properties of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone?
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 337.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 137341574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).