2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide

C25H30N2O4 — CID 5059090

About 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide

2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide (PubChem CID 5059090) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide.

Molecular Properties

• Compound Name: 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide
• PubChem CID: 5059090
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NCC(O)c1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-2-8-20(25(31)26-15-23(29)18-9-4-3-5-10-18)14-24(30)27-16-21-12-7-6-11-19(21)13-22(27)17-28/h2-7,9-12,20,22-23,28-29H,1,8,13-17H2,(H,26,31)
• InChIKey: TXVIRPHSINCMHE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide?

The IUPAC name of 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide (CID 5059090) is 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide.

What is the SMILES notation for 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide?

The canonical SMILES for 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide is C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NCC(O)c1ccccc1.

What is the InChIKey of 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide?

The InChIKey is TXVIRPHSINCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-8-20(25(31)26-15-23(29)18-9-4-3-5-10-18)14-24(30)27-16-21-12-7-6-11-19(21)13-22(27)17-28/h2-7,9-12,20,22-23,28-29H,1,8,13-17H2,(H,26,31).

What are the key properties of 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide?

2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide has a molecular weight of 422.53 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide is sourced from PubChem (CID 5059090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).