2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid

C34H38F3N3O5 — CID 22470729

About 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid

2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (PubChem CID 22470729) has the molecular formula C34H38F3N3O5 and a molecular weight of 625.69 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-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-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• PubChem CID: 22470729
• Molecular Formula: C34H38F3N3O5
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.28
• IUPAC Name: 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C34H38F3N3O5/c1-44-26-4-5-29-27(19-26)32(24(21-38-29)22-40-13-15-45-16-14-40)30(41)6-7-34(20-31(42)43)8-11-39(12-9-34)10-2-3-23-17-25(35)18-28(36)33(23)37/h4-5,17-19,21,30,41H,6-16,20,22H2,1H3,(H,42,43)
• InChIKey: UWFFUBOCFAEOKJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,5-trifluorophenyl)prop-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-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (CID 22470729) is 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-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-(2,3,5-trifluorophenyl)prop-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-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid?

The InChIKey is UWFFUBOCFAEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O5/c1-44-26-4-5-29-27(19-26)32(24(21-38-29)22-40-13-15-45-16-14-40)30(41)6-7-34(20-31(42)43)8-11-39(12-9-34)10-2-3-23-17-25(35)18-28(36)33(23)37/h4-5,17-19,21,30,41H,6-16,20,22H2,1H3,(H,42,43).

What are the key properties of 2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid?

2-[4-[3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid has a molecular weight of 625.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).