1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol

C23H36N2O5 — CID 172671781

About 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol

1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol (PubChem CID 172671781) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• PubChem CID: 172671781
• Molecular Formula: C23H36N2O5
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.26
• IUPAC Name: 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• SMILES: COc1ccc(CN2CCCCO2)cc1OCC(O)CN1C[C@H]2CC[C@@H](C1)C2OC
• InChI: InChI=1S/C23H36N2O5/c1-27-21-8-5-17(12-25-9-3-4-10-30-25)11-22(21)29-16-20(26)15-24-13-18-6-7-19(14-24)23(18)28-2/h5,8,11,18-20,23,26H,3-4,6-7,9-10,12-16H2,1-2H3/t18-,19+,20?,23?
• InChIKey: RKBCBFKIFUJKRS-MAODHWIISA-N
• XLogP: 2.32
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol?

The IUPAC name of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol (CID 172671781) is 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol is COc1ccc(CN2CCCCO2)cc1OCC(O)CN1C[C@H]2CC[C@@H](C1)C2OC.

What is the InChIKey of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol?

The InChIKey is RKBCBFKIFUJKRS-MAODHWIISA-N. The full InChI is InChI=1S/C23H36N2O5/c1-27-21-8-5-17(12-25-9-3-4-10-30-25)11-22(21)29-16-20(26)15-24-13-18-6-7-19(14-24)23(18)28-2/h5,8,11,18-20,23,26H,3-4,6-7,9-10,12-16H2,1-2H3/t18-,19+,20?,23?.

What are the key properties of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol?

1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 420.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-5-(oxazinan-2-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 172671781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).