2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate

C28H43NO4 — CID 54051176

IUPAC2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(C(C(=O)NCCO)C3C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIInChI=1S/C28H43NO4/c1-3-16-12-17(4-2)23-21-13-20(22(16)23)24(27(31)29-5-6-30)25(21)28(32)33-26-18-8-14-7-15(10-18)11-19(26)9-14/h14-26,30H,3-13H2,1-2H3,(H,29,31)
InChIKeyLSYWJNYRDXBHFR-UHFFFAOYSA-N
MW457.66 g/mol
LogP4.03
Rot. Bonds7

About 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate

2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 54051176) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID54051176
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(C(C(=O)NCCO)C3C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIInChI=1S/C28H43NO4/c1-3-16-12-17(4-2)23-21-13-20(22(16)23)24(27(31)29-5-6-30)25(21)28(32)33-26-18-8-14-7-15(10-18)11-19(26)9-14/h14-26,30H,3-13H2,1-2H3,(H,29,31)
InChIKeyLSYWJNYRDXBHFR-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Related Compounds

9-O-ethyl 8-O-(2-hydroxyethyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 54286461
3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 23550675
N-propyladamantane-2-carboxamide
CID 78913673
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351612
3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 54298595
3,5-diethyl-9-(methoxymethyl)tricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 21351604
bis(2-adamantyl) butanedioate
CID 91715078
2-tricyclo[3.3.1.03,7]nonanyl propanoate
CID 163562910
N-[3-(methylamino)-3-oxopropyl]adamantane-2-carboxamide
CID 75416660
N-(3-chloropropyl)adamantane-2-carboxamide
CID 81095692
3,5-diethyl-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxycarbonyl)cyclopentane-1-carboxylic acid
CID 54219643
4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 54125944

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate (CID 54051176) is 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1CC(CC)C2C3CC(C(C(=O)NCCO)C3C(=O)OC3C4CC5CC(C4)CC3C5)C12.
What is the InChIKey of 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is LSYWJNYRDXBHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-3-16-12-17(4-2)23-21-13-20(22(16)23)24(27(31)29-5-6-30)25(21)28(32)33-26-18-8-14-7-15(10-18)11-19(26)9-14/h14-26,30H,3-13H2,1-2H3,(H,29,31).
What are the key properties of 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate?
2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 54051176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).