1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C17H25N3O3 — CID 154568035

IUPAC1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21)Cc1ccncc1
InChIInChI=1S/C17H25N3O3/c1-19(10-13-2-4-18-5-3-13)11-17(22)20-6-7-23-16-9-14(12-21)8-15(16)20/h2-5,14-16,21H,6-12H2,1H3/t14-,15+,16?/m1/s1
InChIKeyULZNWHRVTISLHF-YSPPHNQVSA-N
MW319.40 g/mol
LogP0.51
Rot. Bonds5

About 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 154568035) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID154568035
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21)Cc1ccncc1
InChIInChI=1S/C17H25N3O3/c1-19(10-13-2-4-18-5-3-13)11-17(22)20-6-7-23-16-9-14(12-21)8-15(16)20/h2-5,14-16,21H,6-12H2,1H3/t14-,15+,16?/m1/s1
InChIKeyULZNWHRVTISLHF-YSPPHNQVSA-N
XLogP0.51
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]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-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 154568035) is 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21)Cc1ccncc1.
What is the InChIKey of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is ULZNWHRVTISLHF-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19(10-13-2-4-18-5-3-13)11-17(22)20-6-7-23-16-9-14(12-21)8-15(16)20/h2-5,14-16,21H,6-12H2,1H3/t14-,15+,16?/m1/s1.
What are the key properties of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 319.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 154568035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).