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

C28H35ClN4O4 — CID 22470880

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid (PubChem CID 22470880) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
• PubChem CID: 22470880
• Molecular Formula: C28H35ClN4O4
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4cnccn4)CC3)c2c1
• InChI: InChI=1S/C28H35ClN4O4/c1-37-21-5-6-24-22(16-21)27(23(29)19-32-24)25(34)7-8-28(17-26(35)36)9-14-33(15-10-28)13-3-2-4-20-18-30-11-12-31-20/h5-6,11-12,16,18-19,25,34H,2-4,7-10,13-15,17H2,1H3,(H,35,36)
• InChIKey: ZTVCRQXMRSGJAP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 108.67 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	527.07
LogP ≤ 5	5.08
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid (CID 22470880) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4cnccn4)CC3)c2c1.

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

The InChIKey is ZTVCRQXMRSGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-37-21-5-6-24-22(16-21)27(23(29)19-32-24)25(34)7-8-28(17-26(35)36)9-14-33(15-10-28)13-3-2-4-20-18-30-11-12-31-20/h5-6,11-12,16,18-19,25,34H,2-4,7-10,13-15,17H2,1H3,(H,35,36).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid has a molecular weight of 527.07 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).