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

C30H35N3O4S — CID 70175998

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

2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175998) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175998
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(C#N)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H35N3O4S/c1-37-24-7-8-28-27(18-24)26(10-12-32-28)29(34)9-6-22-11-14-33(20-23(22)17-30(35)36)13-3-15-38-25-5-2-4-21(16-25)19-31/h2,4-5,7-8,10,12,16,18,22-23,29,34H,3,6,9,11,13-15,17,20H2,1H3,(H,35,36)/t22?,23-,29?/m0/s1
• InChIKey: NZQYRGOUILMGJO-RRVDFPNFSA-N
• XLogP: 5.52
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70175998) is 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(C#N)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is NZQYRGOUILMGJO-RRVDFPNFSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-37-24-7-8-28-27(18-24)26(10-12-32-28)29(34)9-6-22-11-14-33(20-23(22)17-30(35)36)13-3-15-38-25-5-2-4-21(16-25)19-31/h2,4-5,7-8,10,12,16,18,22-23,29,34H,3,6,9,11,13-15,17,20H2,1H3,(H,35,36)/t22?,23-,29?/m0/s1.

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

2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 533.69 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3-cyanophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).