1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone

C25H35NO — CID 159784980

IUPAC1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
SMILESC[C@H]1C[C@@H](CC(=O)C23CC4C[C@](C)(C2)C[C@@](c2ccccc2)(C4)C3)CCN1
InChIInChI=1S/C25H35NO/c1-18-10-19(8-9-26-18)11-22(27)25-14-20-12-23(2,16-25)15-24(13-20,17-25)21-6-4-3-5-7-21/h3-7,18-20,26H,8-17H2,1-2H3/t18-,19-,20?,23-,24-,25?/m0/s1
InChIKeyZNFPLUNBNPRMBG-VCXGFFCVSA-N
MW365.56 g/mol
LogP5.26
Rot. Bonds4

About 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone

1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone (PubChem CID 159784980) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
PubChem CID159784980
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
SMILESC[C@H]1C[C@@H](CC(=O)C23CC4C[C@](C)(C2)C[C@@](c2ccccc2)(C4)C3)CCN1
InChIInChI=1S/C25H35NO/c1-18-10-19(8-9-26-18)11-22(27)25-14-20-12-23(2,16-25)15-24(13-20,17-25)21-6-4-3-5-7-21/h3-7,18-20,26H,8-17H2,1-2H3/t18-,19-,20?,23-,24-,25?/m0/s1
InChIKeyZNFPLUNBNPRMBG-VCXGFFCVSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(3S,5S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 142520085
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
(8-amino-5-azatricyclo[4.3.0.01,4]nonan-5-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone
CID 137436242
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone (CID 159784980) is 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone is C[C@H]1C[C@@H](CC(=O)C23CC4C[C@](C)(C2)C[C@@](c2ccccc2)(C4)C3)CCN1.
What is the InChIKey of 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone?
The InChIKey is ZNFPLUNBNPRMBG-VCXGFFCVSA-N. The full InChI is InChI=1S/C25H35NO/c1-18-10-19(8-9-26-18)11-22(27)25-14-20-12-23(2,16-25)15-24(13-20,17-25)21-6-4-3-5-7-21/h3-7,18-20,26H,8-17H2,1-2H3/t18-,19-,20?,23-,24-,25?/m0/s1.
What are the key properties of 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone?
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone has a molecular weight of 365.56 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone is sourced from PubChem (CID 159784980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).