2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C27H27ClN2O4S — CID 22597874

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 22597874) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• PubChem CID: 22597874
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CC#Cc4ccsc4)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C27H27ClN2O4S/c1-34-21-5-6-24-22(14-21)27(23(28)15-29-24)25(31)7-4-19-8-11-30(16-20(19)13-26(32)33)10-2-3-18-9-12-35-17-18/h5-6,9,12,14-15,17,19-20H,4,7-8,10-11,13,16H2,1H3,(H,32,33)
• InChIKey: ISKNAABPSFHJDC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 22597874) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CC#Cc4ccsc4)CC3CC(=O)O)c2c1.

What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The InChIKey is ISKNAABPSFHJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-34-21-5-6-24-22(14-21)27(23(28)15-29-24)25(31)7-4-19-8-11-30(16-20(19)13-26(32)33)10-2-3-18-9-12-35-17-18/h5-6,9,12,14-15,17,19-20H,4,7-8,10-11,13,16H2,1H3,(H,32,33).

What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 511.04 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 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-oxopropyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 22597874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).