2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine

C32H45N3O9 — CID 171671981

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine (PubChem CID 171671981) has the molecular formula C32H45N3O9 and a molecular weight of 615.72 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
• PubChem CID: 171671981
• Molecular Formula: C32H45N3O9
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.32
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
• SMILES: C=CCOc1c(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H37N3O2.C6H8O7/c1-7-15-31-24-20(11-10-13-23(24)30-6)18-29(19-21-12-8-9-14-27-21)22-16-25(2,3)28-26(4,5)17-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-14,22,28H,1,15-19H2,2-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: JNYPAPIMBQXSJY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 178.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine (CID 171671981) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine is C=CCOc1c(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cccc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine?

The InChIKey is JNYPAPIMBQXSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.C6H8O7/c1-7-15-31-24-20(11-10-13-23(24)30-6)18-29(19-21-12-8-9-14-27-21)22-16-25(2,3)28-26(4,5)17-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-14,22,28H,1,15-19H2,2-6H3;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;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine has a molecular weight of 615.72 g/mol, XLogP of 3.72, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 171671981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).