2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C29H33N3O3S — CID 70176260

About 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70176260) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70176260
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccc(C#N)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H33N3O3S/c1-35-25-8-9-28-27(18-25)23(10-12-31-28)6-3-5-22-11-13-32(20-24(22)17-29(33)34)14-15-36-26-7-2-4-21(16-26)19-30/h2,4,7-10,12,16,18,22,24H,3,5-6,11,13-15,17,20H2,1H3,(H,33,34)/t22-,24+/m1/s1
• InChIKey: LYIRBEYGKFETLN-VWNXMTODSA-N
• XLogP: 5.64
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70176260) is 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccc(C#N)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is LYIRBEYGKFETLN-VWNXMTODSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-35-25-8-9-28-27(18-25)23(10-12-31-28)6-3-5-22-11-13-32(20-24(22)17-29(33)34)14-15-36-26-7-2-4-21(16-26)19-30/h2,4,7-10,12,16,18,22,24H,3,5-6,11,13-15,17,20H2,1H3,(H,33,34)/t22-,24+/m1/s1.

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

2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 503.67 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).