2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid

C28H34ClN3O4S — CID 20797656

About 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid (PubChem CID 20797656) has the molecular formula C28H34ClN3O4S and a molecular weight of 544.12 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid
• PubChem CID: 20797656
• Molecular Formula: C28H34ClN3O4S
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCCSc4cccnc4)CC3)c2c1
• InChI: InChI=1S/C28H34ClN3O4S/c1-36-20-5-6-24-22(16-20)27(23(29)19-31-24)25(33)7-8-28(17-26(34)35)9-13-32(14-10-28)12-3-15-37-21-4-2-11-30-18-21/h2,4-6,11,16,18-19,25,33H,3,7-10,12-15,17H2,1H3,(H,34,35)/t25-/m1/s1
• InChIKey: JTMRQTDTVBFHDT-RUZDIDTESA-N
• XLogP: 5.84
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	5.84
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-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid (CID 20797656) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCCSc4cccnc4)CC3)c2c1.

What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid?

The InChIKey is JTMRQTDTVBFHDT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34ClN3O4S/c1-36-20-5-6-24-22(16-20)27(23(29)19-31-24)25(33)7-8-28(17-26(34)35)9-13-32(14-10-28)12-3-15-37-21-4-2-11-30-18-21/h2,4-6,11,16,18-19,25,33H,3,7-10,12-15,17H2,1H3,(H,34,35)/t25-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid?

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 544.12 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).