2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone

C21H33BrN2O — CID 60559215

IUPAC2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H33BrN2O/c22-21-11-16-8-17(12-21)10-20(9-16,15-21)13-19(25)24-7-3-4-18(14-24)23-5-1-2-6-23/h16-18H,1-15H2
InChIKeyABLMROJZNARPKD-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.20
Rot. Bonds3

About 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone

2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 60559215) has the molecular formula C21H33BrN2O and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone
PubChem CID60559215
Molecular FormulaC21H33BrN2O
Molecular Weight409.41 g/mol
Exact Mass408.18
IUPAC Name2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H33BrN2O/c22-21-11-16-8-17(12-21)10-20(9-16,15-21)13-19(25)24-7-3-4-18(14-24)23-5-1-2-6-23/h16-18H,1-15H2
InChIKeyABLMROJZNARPKD-UHFFFAOYSA-N
XLogP4.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-1-adamantyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 75455602
1-[2-(3-bromo-1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064503
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
1-[3-(azepan-1-yl)piperidin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 111538197
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
2-(1-aminocyclobutyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79854172
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107029391
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 121146306
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
2-(1-aminocyclohexyl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 64678060

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone (CID 60559215) is 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is ABLMROJZNARPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN2O/c22-21-11-16-8-17(12-21)10-20(9-16,15-21)13-19(25)24-7-3-4-18(14-24)23-5-1-2-6-23/h16-18H,1-15H2.
What are the key properties of 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 409.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 60559215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).