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

C17H28N2O3 — CID 110140605

IUPAC1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C17H28N2O3/c1-4-22-11-16(21)18-10-13-9-17(3)14(18)7-5-6-8-15(17)19(13)12(2)20/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyIOUPVENJMNRSLE-QSJFSLAZSA-N
MW308.42 g/mol
LogP1.80
Rot. Bonds3

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

1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone (PubChem CID 110140605) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone
PubChem CID110140605
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O
InChIInChI=1S/C17H28N2O3/c1-4-22-11-16(21)18-10-13-9-17(3)14(18)7-5-6-8-15(17)19(13)12(2)20/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyIOUPVENJMNRSLE-QSJFSLAZSA-N
XLogP1.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone with MolForge

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Related Compounds

N-ethyl-N-[1-[3-(2-methoxyacetyl)-3-azaspiro[5.5]undecan-9-yl]pyrrolidin-3-yl]acetamide
CID 56710221
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-methoxyethanone
CID 110140590
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-methoxyethanone
CID 110140592
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone
CID 110140607
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
CID 110141501
2-(2-methoxyethoxy)-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141503
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyethoxy)ethanone
CID 110141504
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone
CID 110141724
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-morpholin-4-ylethanone
CID 110141727
2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one
CID 110141745
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-methoxy-2-methylpropan-1-one
CID 110141746
tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110142325

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone (CID 110140605) is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(C)=O.
What is the InChIKey of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone?
The InChIKey is IOUPVENJMNRSLE-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-22-11-16(21)18-10-13-9-17(3)14(18)7-5-6-8-15(17)19(13)12(2)20/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone?
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone has a molecular weight of 308.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-ethoxyethanone is sourced from PubChem (CID 110140605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).