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

C29H34Cl2N2O4S — CID 20797554

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

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid (PubChem CID 20797554) has the molecular formula C29H34Cl2N2O4S and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
• PubChem CID: 20797554
• Molecular Formula: C29H34Cl2N2O4S
• Molecular Weight: 577.57 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCCSc4cccc(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C29H34Cl2N2O4S/c1-37-21-6-7-25-23(17-21)28(24(31)19-32-25)26(34)8-9-29(18-27(35)36)10-13-33(14-11-29)12-3-15-38-22-5-2-4-20(30)16-22/h2,4-7,16-17,19,26,34H,3,8-15,18H2,1H3,(H,35,36)/t26-/m1/s1
• InChIKey: HHPXENWAPYXMFF-AREMUKBSSA-N
• XLogP: 7.10
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid (CID 20797554) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]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-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCCSc4cccc(Cl)c4)CC3)c2c1.

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

The InChIKey is HHPXENWAPYXMFF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4S/c1-37-21-6-7-25-23(17-21)28(24(31)19-32-25)26(34)8-9-29(18-27(35)36)10-13-33(14-11-29)12-3-15-38-22-5-2-4-20(30)16-22/h2,4-7,16-17,19,26,34H,3,8-15,18H2,1H3,(H,35,36)/t26-/m1/s1.

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

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid has a molecular weight of 577.57 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).