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

C30H37ClN2O4 — CID 22468833

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid (PubChem CID 22468833) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
• PubChem CID: 22468833
• Molecular Formula: C30H37ClN2O4
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C30H37ClN2O4/c1-37-23-10-11-26-24(19-23)29(25(31)21-32-26)27(34)12-13-30(20-28(35)36)14-17-33(18-15-30)16-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-11,19,21,27,34H,5-6,9,12-18,20H2,1H3,(H,35,36)
• InChIKey: QECJUKJEKVREPB-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid (CID 22468833) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4ccccc4)CC3)c2c1.

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

The InChIKey is QECJUKJEKVREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O4/c1-37-23-10-11-26-24(19-23)29(25(31)21-32-26)27(34)12-13-30(20-28(35)36)14-17-33(18-15-30)16-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-11,19,21,27,34H,5-6,9,12-18,20H2,1H3,(H,35,36).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid has a molecular weight of 525.09 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).