2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C28H39N3O10 — CID 171671572

About 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171671572) has the molecular formula C28H39N3O10 and a molecular weight of 577.63 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 171671572
• Molecular Formula: C28H39N3O10
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: CCCOc1c(CN2C3CCC2CC(O)(c2nccn2C)C3)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31N3O3.C6H8O7/c1-4-12-28-20-16(6-5-7-19(20)27-3)15-25-17-8-9-18(25)14-22(26,13-17)21-23-10-11-24(21)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11,17-18,26H,4,8-9,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NYKFNOVPNUNVBD-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 191.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 171671572) is 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is CCCOc1c(CN2C3CCC2CC(O)(c2nccn2C)C3)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is NYKFNOVPNUNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C6H8O7/c1-4-12-28-20-16(6-5-7-19(20)27-3)15-25-17-8-9-18(25)14-22(26,13-17)21-23-10-11-24(21)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11,17-18,26H,4,8-9,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 577.63 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171671572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).