8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H42N4O9 — CID 171671514

About 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671514) has the molecular formula C26H42N4O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671514
• Molecular Formula: C26H42N4O9
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.30
• IUPAC Name: 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cn1ccnc1C1(O)CC2CCC(C1)N2CC(C)(C)CN1CCOCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H34N4O2.C6H8O7/c1-19(2,14-23-8-10-26-11-9-23)15-24-16-4-5-17(24)13-20(25,12-16)18-21-6-7-22(18)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,16-17,25H,4-5,8-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: PCGLNAQEAFCDRZ-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 185.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671514) is 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is Cn1ccnc1C1(O)CC2CCC(C1)N2CC(C)(C)CN1CCOCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is PCGLNAQEAFCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.C6H8O7/c1-19(2,14-23-8-10-26-11-9-23)15-24-16-4-5-17(24)13-20(25,12-16)18-21-6-7-22(18)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,16-17,25H,4-5,8-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).