1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one

C17H24N2O3 — CID 97364351

About 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one

1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one (PubChem CID 97364351) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
• PubChem CID: 97364351
• Molecular Formula: C17H24N2O3
• Molecular Weight: 304.39 g/mol
• Exact Mass: 304.18
• IUPAC Name: 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@@H]2OCCC[C@]2(COc2ccccn2)C1
• InChI: InChI=1S/C17H24N2O3/c1-2-16(20)19-10-7-14-17(12-19,8-5-11-21-14)13-22-15-6-3-4-9-18-15/h3-4,6,9,14H,2,5,7-8,10-13H2,1H3/t14-,17+/m0/s1
• InChIKey: VETLYKFUVQIOFM-WMLDXEAASA-N
• XLogP: 2.27
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.39
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one?

The IUPAC name of 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one (CID 97364351) is 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one.

What is the SMILES notation for 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one?

The canonical SMILES for 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one is CCC(=O)N1CC[C@@H]2OCCC[C@]2(COc2ccccn2)C1.

What is the InChIKey of 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one?

The InChIKey is VETLYKFUVQIOFM-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-16(20)19-10-7-14-17(12-19,8-5-11-21-14)13-22-15-6-3-4-9-18-15/h3-4,6,9,14H,2,5,7-8,10-13H2,1H3/t14-,17+/m0/s1.

What are the key properties of 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one?

1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 97364351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).