2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

C32H39N3O5S — CID 22469023

About 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (PubChem CID 22469023) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• PubChem CID: 22469023
• Molecular Formula: C32H39N3O5S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C32H39N3O5S/c1-39-25-6-7-28-27(20-25)31(24(22-33-28)23-35-15-17-40-18-16-35)29(36)8-9-32(21-30(37)38)10-13-34(14-11-32)12-2-4-26-5-3-19-41-26/h3,5-7,19-20,22,29,36H,8-18,21,23H2,1H3,(H,37,38)
• InChIKey: VUHWVJPDYXZWDD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (CID 22469023) is 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The InChIKey is VUHWVJPDYXZWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-39-25-6-7-28-27(20-25)31(24(22-33-28)23-35-15-17-40-18-16-35)29(36)8-9-32(21-30(37)38)10-13-34(14-11-32)12-2-4-26-5-3-19-41-26/h3,5-7,19-20,22,29,36H,8-18,21,23H2,1H3,(H,37,38).

What are the key properties of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid has a molecular weight of 577.75 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).