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

C21H28N2O3 — CID 110142166

IUPAC1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccc(C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-7-9-17(10-8-14)26-13-20(25)23-16-11-21(3)18(5-4-6-19(21)23)22(12-16)15(2)24/h7-10,16,18-19H,4-6,11-13H2,1-3H3/t16-,18+,19-,21+/m0/s1
InChIKeyHXUMVTJWVBBTLT-GZMOKQHVSA-N
MW356.47 g/mol
LogP2.76
Rot. Bonds3

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

1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 110142166) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 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-(4-methylphenoxy)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-(4-methylphenoxy)ethanone
PubChem CID110142166
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccc(C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-7-9-17(10-8-14)26-13-20(25)23-16-11-21(3)18(5-4-6-19(21)23)22(12-16)15(2)24/h7-10,16,18-19H,4-6,11-13H2,1-3H3/t16-,18+,19-,21+/m0/s1
InChIKeyHXUMVTJWVBBTLT-GZMOKQHVSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)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-(4-methylphenoxy)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-(4-methylphenoxy)ethanone (CID 110142166) is 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)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-(4-methylphenoxy)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-(4-methylphenoxy)ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccc(C)cc1.
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-(4-methylphenoxy)ethanone?
The InChIKey is HXUMVTJWVBBTLT-GZMOKQHVSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-7-9-17(10-8-14)26-13-20(25)23-16-11-21(3)18(5-4-6-19(21)23)22(12-16)15(2)24/h7-10,16,18-19H,4-6,11-13H2,1-3H3/t16-,18+,19-,21+/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-(4-methylphenoxy)ethanone?
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-methylphenoxy)ethanone is sourced from PubChem (CID 110142166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).