(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide

C21H30BrNO — CID 7732542

IUPAC(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H30BrNO/c22-20-7-16-4-17(8-20)6-19(5-16,12-20)18(24)23-21-9-13-1-14(10-21)3-15(2-13)11-21/h13-17H,1-12H2,(H,23,24)/t13?,14?,15?,16-,17+,19?,20?,21?
InChIKeyNJJYVDRZDPAREA-SDEIDPOFSA-N
MW392.38 g/mol
LogP4.81
Rot. Bonds2

About (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide

(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide (PubChem CID 7732542) has the molecular formula C21H30BrNO and a molecular weight of 392.38 g/mol. Its IUPAC name is (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
PubChem CID7732542
Molecular FormulaC21H30BrNO
Molecular Weight392.38 g/mol
Exact Mass391.15
IUPAC Name(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H30BrNO/c22-20-7-16-4-17(8-20)6-19(5-16,12-20)18(24)23-21-9-13-1-14(10-21)3-15(2-13)11-21/h13-17H,1-12H2,(H,23,24)/t13?,14?,15?,16-,17+,19?,20?,21?
InChIKeyNJJYVDRZDPAREA-SDEIDPOFSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
CID 171722498
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 7718666
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide (CID 7732542) is (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide?
The InChIKey is NJJYVDRZDPAREA-SDEIDPOFSA-N. The full InChI is InChI=1S/C21H30BrNO/c22-20-7-16-4-17(8-20)6-19(5-16,12-20)18(24)23-21-9-13-1-14(10-21)3-15(2-13)11-21/h13-17H,1-12H2,(H,23,24)/t13?,14?,15?,16-,17+,19?,20?,21?.
What are the key properties of (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide?
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 7732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).