4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid

C25H35IN2O6 — CID 129187947

About 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid

4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid (PubChem CID 129187947) has the molecular formula C25H35IN2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 129187947
• Molecular Formula: C25H35IN2O6
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.15
• IUPAC Name: 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(C1CCN(C(=O)O)CC1)C(=O)C2
• InChI: InChI=1S/C25H35IN2O6/c1-7-33-23(30)22(34-25(4,5)6)20-14(2)17-12-19(29)28(13-18(17)15(3)21(20)26)16-8-10-27(11-9-16)24(31)32/h16,22H,7-13H2,1-6H3,(H,31,32)
• InChIKey: XKBUPDCHGICONK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid (CID 129187947) is 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(C1CCN(C(=O)O)CC1)C(=O)C2.

What is the InChIKey of 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?

The InChIKey is XKBUPDCHGICONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35IN2O6/c1-7-33-23(30)22(34-25(4,5)6)20-14(2)17-12-19(29)28(13-18(17)15(3)21(20)26)16-8-10-27(11-9-16)24(31)32/h16,22H,7-13H2,1-6H3,(H,31,32).

What are the key properties of 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?

4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 586.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129187947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).