1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane

C38H66N2O5 — CID 144550721

About 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane

1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane (PubChem CID 144550721) has the molecular formula C38H66N2O5 and a molecular weight of 630.96 g/mol. Its IUPAC name is 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane.

Molecular Properties

• Compound Name: 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane
• PubChem CID: 144550721
• Molecular Formula: C38H66N2O5
• Molecular Weight: 630.96 g/mol
• Exact Mass: 630.50
• IUPAC Name: 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane
• SMILES: C.CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(C7CNC7)CCO6)CCC56CC46CCC23C)O1)C(C)(C)O
• InChI: InChI=1S/C37H62N2O5.CH4/c1-7-41-32(34(4,5)40)27-10-8-25-28(43-27)18-26-24-9-11-29-33(2,3)30(44-31-21-39(16-17-42-31)23-19-38-20-23)12-13-37(29)22-36(24,37)15-14-35(25,26)6;/h23-32,38,40H,7-22H2,1-6H3;1H4
• InChIKey: QSYLDBWRZAJNGE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane?

The IUPAC name of 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane (CID 144550721) is 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane.

What is the SMILES notation for 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane?

The canonical SMILES for 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane is C.CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(C7CNC7)CCO6)CCC56CC46CCC23C)O1)C(C)(C)O.

What is the InChIKey of 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane?

The InChIKey is QSYLDBWRZAJNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O5.CH4/c1-7-41-32(34(4,5)40)27-10-8-25-28(43-27)18-26-24-9-11-29-33(2,3)30(44-31-21-39(16-17-42-31)23-19-38-20-23)12-13-37(29)22-36(24,37)15-14-35(25,26)6;/h23-32,38,40H,7-22H2,1-6H3;1H4.

What are the key properties of 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane?

1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane has a molecular weight of 630.96 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-1-ethoxy-2-methylpropan-2-ol;methane is sourced from PubChem (CID 144550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).