3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C28H37N5O4S — CID 22269344

About 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269344) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 22269344
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• SMILES: CCCc1cc(N2CCC(NCC(O)c3ccc(N4CCOCC4)cc3)CC2)nc2sc(C(=O)O)c(N)c12
• InChI: InChI=1S/C28H37N5O4S/c1-2-3-19-16-23(31-27-24(19)25(29)26(38-27)28(35)36)33-10-8-20(9-11-33)30-17-22(34)18-4-6-21(7-5-18)32-12-14-37-15-13-32/h4-7,16,20,22,30,34H,2-3,8-15,17,29H2,1H3,(H,35,36)
• InChIKey: HACIQNFKZQGDJJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 124.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 22269344) is 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)c3ccc(N4CCOCC4)cc3)CC2)nc2sc(C(=O)O)c(N)c12.

What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is HACIQNFKZQGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-2-3-19-16-23(31-27-24(19)25(29)26(38-27)28(35)36)33-10-8-20(9-11-33)30-17-22(34)18-4-6-21(7-5-18)32-12-14-37-15-13-32/h4-7,16,20,22,30,34H,2-3,8-15,17,29H2,1H3,(H,35,36).

What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 539.70 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).