6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

C31H38N2O6 — CID 4605661

About 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 4605661) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

• Compound Name: 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 4605661
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• SMILES: COCC1NC(=O)C(CC(=O)N2Cc3ccccc3CC2CO)CC=CCCCC(=O)OC1c1ccccc1
• InChI: InChI=1S/C31H38N2O6/c1-38-21-27-30(22-11-6-4-7-12-22)39-29(36)16-8-3-2-5-14-24(31(37)32-27)18-28(35)33-19-25-15-10-9-13-23(25)17-26(33)20-34/h2,4-7,9-13,15,24,26-27,30,34H,3,8,14,16-21H2,1H3,(H,32,37)
• InChIKey: JBSSUWLXSAXIJB-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The IUPAC name of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 4605661) is 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

What is the SMILES notation for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The canonical SMILES for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is COCC1NC(=O)C(CC(=O)N2Cc3ccccc3CC2CO)CC=CCCCC(=O)OC1c1ccccc1.

What is the InChIKey of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The InChIKey is JBSSUWLXSAXIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-38-21-27-30(22-11-6-4-7-12-22)39-29(36)16-8-3-2-5-14-24(31(37)32-27)18-28(35)33-19-25-15-10-9-13-23(25)17-26(33)20-34/h2,4-7,9-13,15,24,26-27,30,34H,3,8,14,16-21H2,1H3,(H,32,37).

What are the key properties of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 534.65 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 4605661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).