1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone

C17H28N2O4 — CID 110142161

IUPAC1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C17H28N2O4/c1-12(20)18-10-13-9-17(2)14(18)5-4-6-15(17)19(13)16(21)11-23-8-7-22-3/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyVEEQMWAMSRSBCM-QSJFSLAZSA-N
MW324.42 g/mol
LogP1.04
Rot. Bonds5

About 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone

1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 110142161) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID110142161
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C17H28N2O4/c1-12(20)18-10-13-9-17(2)14(18)5-4-6-15(17)19(13)16(21)11-23-8-7-22-3/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1
InChIKeyVEEQMWAMSRSBCM-QSJFSLAZSA-N
XLogP1.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone (CID 110142161) is 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1[C@@H]2CN(C(C)=O)[C@@H]3CCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is VEEQMWAMSRSBCM-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-12(20)18-10-13-9-17(2)14(18)5-4-6-15(17)19(13)16(21)11-23-8-7-22-3/h13-15H,4-11H2,1-3H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone?
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 324.42 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 110142161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).