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

C17H28N2O3 — CID 110140607

IUPAC1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C17H28N2O3/c1-4-22-11-16(21)19-13-9-17(3)14(18(10-13)12(2)20)7-5-6-8-15(17)19/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyLVZHJQGOAMWBEH-QSJFSLAZSA-N
MW308.42 g/mol
LogP1.80
Rot. Bonds3

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

1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone (PubChem CID 110140607) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone
PubChem CID110140607
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C17H28N2O3/c1-4-22-11-16(21)19-13-9-17(3)14(18(10-13)12(2)20)7-5-6-8-15(17)19/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyLVZHJQGOAMWBEH-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone (CID 110140607) is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone is CCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone?
The InChIKey is LVZHJQGOAMWBEH-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-22-11-16(21)19-13-9-17(3)14(18(10-13)12(2)20)7-5-6-8-15(17)19/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone?
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-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)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-ethoxyethanone is sourced from PubChem (CID 110140607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).