1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium

C23H28NO3+ — CID 8636389

IUPAC1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C23H27NO3/c1-26-22(25)19-4-2-18(3-5-19)21-7-6-20(27-21)14-24-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-7,15-17,24H,8-14H2,1H3/p+1
InChIKeyHRKJPRWLABDQKL-UHFFFAOYSA-O
MW366.48 g/mol
LogP3.77
Rot. Bonds5

About 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium

1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium (PubChem CID 8636389) has the molecular formula C23H28NO3+ and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
PubChem CID8636389
Molecular FormulaC23H28NO3+
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCOC(=O)c1ccc(-c2ccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C23H27NO3/c1-26-22(25)19-4-2-18(3-5-19)21-7-6-20(27-21)14-24-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-7,15-17,24H,8-14H2,1H3/p+1
InChIKeyHRKJPRWLABDQKL-UHFFFAOYSA-O
XLogP3.77
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
(2-chlorophenyl)methyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636553
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636896
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-cyclopentylazanium
CID 8638620
1-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 122035756
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The IUPAC name of 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium (CID 8636389) is 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium is COC(=O)c1ccc(-c2ccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)o2)cc1.
What is the InChIKey of 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The InChIKey is HRKJPRWLABDQKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27NO3/c1-26-22(25)19-4-2-18(3-5-19)21-7-6-20(27-21)14-24-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-7,15-17,24H,8-14H2,1H3/p+1.
What are the key properties of 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium?
1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium has a molecular weight of 366.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8636389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).