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

C22H32BrNO — CID 98385845

IUPAC(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C22H32BrNO/c23-22-10-17-4-18(11-22)9-21(8-17,12-22)19(25)24-13-20-5-14-1-15(6-20)3-16(2-14)7-20/h14-18H,1-13H2,(H,24,25)/t14?,15?,16?,17-,18-,20?,21?,22?/m1/s1
InChIKeyDPPGGWOMWXDDBO-XMTKNFAQSA-N
MW406.41 g/mol
LogP5.05
Rot. Bonds3

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

(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide (PubChem CID 98385845) has the molecular formula C22H32BrNO and a molecular weight of 406.41 g/mol. Its IUPAC name is (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
PubChem CID98385845
Molecular FormulaC22H32BrNO
Molecular Weight406.41 g/mol
Exact Mass405.17
IUPAC Name(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C22H32BrNO/c23-22-10-17-4-18(11-22)9-21(8-17,12-22)19(25)24-13-20-5-14-1-15(6-20)3-16(2-14)7-20/h14-18H,1-13H2,(H,24,25)/t14?,15?,16?,17-,18-,20?,21?,22?/m1/s1
InChIKeyDPPGGWOMWXDDBO-XMTKNFAQSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.05
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

(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
(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)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide (CID 98385845) is (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide?
The InChIKey is DPPGGWOMWXDDBO-XMTKNFAQSA-N. The full InChI is InChI=1S/C22H32BrNO/c23-22-10-17-4-18(11-22)9-21(8-17,12-22)19(25)24-13-20-5-14-1-15(6-20)3-16(2-14)7-20/h14-18H,1-13H2,(H,24,25)/t14?,15?,16?,17-,18-,20?,21?,22?/m1/s1.
What are the key properties of (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide?
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 98385845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).