3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

C37H42N2O5 — CID 4610398

About 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 4610398) has the molecular formula C37H42N2O5 and a molecular weight of 594.75 g/mol. Its IUPAC name is 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

• Compound Name: 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 4610398
• Molecular Formula: C37H42N2O5
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.31
• IUPAC Name: 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• SMILES: O=C1NC(Cc2ccccc2)COC(=O)C(Cc2ccccc2)CCC=CCC1CC(=O)N1Cc2ccccc2CC1CO
• InChI: InChI=1S/C37H42N2O5/c40-25-34-22-29-16-10-11-19-32(29)24-39(34)35(41)23-30-17-8-3-9-18-31(20-27-12-4-1-5-13-27)37(43)44-26-33(38-36(30)42)21-28-14-6-2-7-15-28/h1-8,10-16,19,30-31,33-34,40H,9,17-18,20-26H2,(H,38,42)
• InChIKey: PTELNQICGYPVQK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The IUPAC name of 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 4610398) is 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

What is the SMILES notation for 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The canonical SMILES for 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1NC(Cc2ccccc2)COC(=O)C(Cc2ccccc2)CCC=CCC1CC(=O)N1Cc2ccccc2CC1CO.

What is the InChIKey of 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The InChIKey is PTELNQICGYPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O5/c40-25-34-22-29-16-10-11-19-32(29)24-39(34)35(41)23-30-17-8-3-9-18-31(20-27-12-4-1-5-13-27)37(43)44-26-33(38-36(30)42)21-28-14-6-2-7-15-28/h1-8,10-16,19,30-31,33-34,40H,9,17-18,20-26H2,(H,38,42).

What are the key properties of 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 594.75 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 4610398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).