[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate

C31H38N2O5 — CID 4569695

About [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate (PubChem CID 4569695) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate
• PubChem CID: 4569695
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate
• SMILES: C=CCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)c1ccccc1
• InChI: InChI=1S/C31H38N2O5/c1-3-5-7-17-30(36)38-22-28(23-13-8-6-9-14-23)32-31(37)25(12-4-2)19-29(35)33-20-26-16-11-10-15-24(26)18-27(33)21-34/h3-4,6,8-11,13-16,25,27-28,34H,1-2,5,7,12,17-22H2,(H,32,37)
• InChIKey: GITUNEKMPQWVPW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate (CID 4569695) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate.

What is the SMILES notation for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate?

The canonical SMILES for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate is C=CCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)c1ccccc1.

What is the InChIKey of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate?

The InChIKey is GITUNEKMPQWVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-3-5-7-17-30(36)38-22-28(23-13-8-6-9-14-23)32-31(37)25(12-4-2)19-29(35)33-20-26-16-11-10-15-24(26)18-27(33)21-34/h3-4,6,8-11,13-16,25,27-28,34H,1-2,5,7,12,17-22H2,(H,32,37).

What are the key properties of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate?

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate has a molecular weight of 518.65 g/mol, XLogP of 4.27, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate is sourced from PubChem (CID 4569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).