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

C29H36ClN3O4 — CID 18177653

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid (PubChem CID 18177653) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid
• PubChem CID: 18177653
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C29H36ClN3O4/c1-37-22-8-9-25-23(18-22)28(24(30)20-32-25)26(34)10-11-29(19-27(35)36)12-16-33(17-13-29)15-5-3-7-21-6-2-4-14-31-21/h2,4,6,8-9,14,18,20,26,34H,3,5,7,10-13,15-17,19H2,1H3,(H,35,36)
• InChIKey: MIYIXPSTTJATCX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	5.69
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid (CID 18177653) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-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-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCCc4ccccn4)CC3)c2c1.

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

The InChIKey is MIYIXPSTTJATCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-37-22-8-9-25-23(18-22)28(24(30)20-32-25)26(34)10-11-29(19-27(35)36)12-16-33(17-13-29)15-5-3-7-21-6-2-4-14-31-21/h2,4,6,8-9,14,18,20,26,34H,3,5,7,10-13,15-17,19H2,1H3,(H,35,36).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid has a molecular weight of 526.08 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 18177653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).