1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

C26H35NO — CID 171941569

IUPAC1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1CC2CCCC(C1)N2Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35NO/c28-25(26-14-19-9-20(15-26)11-21(10-19)16-26)22-12-23-7-4-8-24(13-22)27(23)17-18-5-2-1-3-6-18/h1-3,5-6,19-24H,4,7-17H2
InChIKeyLHPBMCVPCOXQBP-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.61
Rot. Bonds4

About 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171941569) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171941569
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(C1CC2CCCC(C1)N2Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35NO/c28-25(26-14-19-9-20(15-26)11-21(10-19)16-26)22-12-23-7-4-8-24(13-22)27(23)17-18-5-2-1-3-6-18/h1-3,5-6,19-24H,4,7-17H2
InChIKeyLHPBMCVPCOXQBP-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936432
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
1-benzofuran-3-yl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945822
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (CID 171941569) is 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is O=C(C1CC2CCCC(C1)N2Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is LHPBMCVPCOXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO/c28-25(26-14-19-9-20(15-26)11-21(10-19)16-26)22-12-23-7-4-8-24(13-22)27(23)17-18-5-2-1-3-6-18/h1-3,5-6,19-24H,4,7-17H2.
What are the key properties of 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 377.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171941569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).