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

C14H24N2O2 — CID 155984153

IUPAC2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C14H24N2O2/c1-14-7-10-8-15-11(14)5-3-4-6-12(14)16(10)13(17)9-18-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12-,14+/m0/s1
InChIKeyAQEKMGDKSOMBPJ-KZVDOYCCSA-N
MW252.36 g/mol
LogP1.15
Rot. Bonds2

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

2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 155984153) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID155984153
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C14H24N2O2/c1-14-7-10-8-15-11(14)5-3-4-6-12(14)16(10)13(17)9-18-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12-,14+/m0/s1
InChIKeyAQEKMGDKSOMBPJ-KZVDOYCCSA-N
XLogP1.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 155984153) is 2-methoxy-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-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is COCC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is AQEKMGDKSOMBPJ-KZVDOYCCSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14-7-10-8-15-11(14)5-3-4-6-12(14)16(10)13(17)9-18-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12-,14+/m0/s1.
What are the key properties of 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 252.36 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 155984153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).