2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C29H30Cl2N2O4 — CID 21347294

About 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21347294) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 21347294
• Molecular Formula: C29H30Cl2N2O4
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H30Cl2N2O4/c1-37-22-8-9-26-24(17-22)23(11-13-32-26)27(34)10-7-19-12-15-33(18-21(19)16-28(35)36)14-3-5-20-4-2-6-25(30)29(20)31/h2,4,6,8-9,11,13,17,19,21,27,34H,7,10,12,14-16,18H2,1H3,(H,35,36)/t19?,21-,27+/m0/s1
• InChIKey: CYRUQULSLAUBID-QIGFHYSHSA-N
• XLogP: 5.83
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21347294) is 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is CYRUQULSLAUBID-QIGFHYSHSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4/c1-37-22-8-9-26-24(17-22)23(11-13-32-26)27(34)10-7-19-12-15-33(18-21(19)16-28(35)36)14-3-5-20-4-2-6-25(30)29(20)31/h2,4,6,8-9,11,13,17,19,21,27,34H,7,10,12,14-16,18H2,1H3,(H,35,36)/t19?,21-,27+/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 541.48 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).