2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid

C28H28Cl2N4O5S — CID 137389820

About 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid

2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid (PubChem CID 137389820) has the molecular formula C28H28Cl2N4O5S and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid.

Molecular Properties

• Compound Name: 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid
• PubChem CID: 137389820
• Molecular Formula: C28H28Cl2N4O5S
• Molecular Weight: 603.53 g/mol
• Exact Mass: 602.12
• IUPAC Name: 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid
• SMILES: O=C(NOCc1ccccn1)C1c2ccccc2C(=O)N(CC2CCCCN2S(=O)O)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl2N4O5S/c29-18-11-12-23(24(30)15-18)26-25(27(35)32-39-17-19-7-3-5-13-31-19)21-9-1-2-10-22(21)28(36)33(26)16-20-8-4-6-14-34(20)40(37)38/h1-3,5,7,9-13,15,20,25-26H,4,6,8,14,16-17H2,(H,32,35)(H,37,38)
• InChIKey: JXCJULUEWORWOO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid?

The IUPAC name of 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid (CID 137389820) is 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid.

What is the SMILES notation for 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid?

The canonical SMILES for 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid is O=C(NOCc1ccccn1)C1c2ccccc2C(=O)N(CC2CCCCN2S(=O)O)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid?

The InChIKey is JXCJULUEWORWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O5S/c29-18-11-12-23(24(30)15-18)26-25(27(35)32-39-17-19-7-3-5-13-31-19)21-9-1-2-10-22(21)28(36)33(26)16-20-8-4-6-14-34(20)40(37)38/h1-3,5,7,9-13,15,20,25-26H,4,6,8,14,16-17H2,(H,32,35)(H,37,38).

What are the key properties of 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid?

2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid has a molecular weight of 603.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]methyl]piperidine-1-sulfinic acid is sourced from PubChem (CID 137389820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).