2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C16H28N2O3 — CID 110141503

IUPAC2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C16H28N2O3/c1-16-9-12-10-17-13(16)5-3-4-6-14(16)18(12)15(19)11-21-8-7-20-2/h12-14,17H,3-11H2,1-2H3/t12-,13+,14-,16+/m0/s1
InChIKeyMFYDWMQOZLUMEM-KNCOVGOOSA-N
MW296.41 g/mol
LogP1.17
Rot. Bonds5

About 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 110141503) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID110141503
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C16H28N2O3/c1-16-9-12-10-17-13(16)5-3-4-6-14(16)18(12)15(19)11-21-8-7-20-2/h12-14,17H,3-11H2,1-2H3/t12-,13+,14-,16+/m0/s1
InChIKeyMFYDWMQOZLUMEM-KNCOVGOOSA-N
XLogP1.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 110141503) is 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is COCCOCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is MFYDWMQOZLUMEM-KNCOVGOOSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16-9-12-10-17-13(16)5-3-4-6-14(16)18(12)15(19)11-21-8-7-20-2/h12-14,17H,3-11H2,1-2H3/t12-,13+,14-,16+/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 296.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 110141503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).