benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

C39H44N2O7 — CID 4071449

About benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (PubChem CID 4071449) has the molecular formula C39H44N2O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
• PubChem CID: 4071449
• Molecular Formula: C39H44N2O7
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.31
• IUPAC Name: benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
• SMILES: O=C1NC(C(=O)OCc2ccccc2)COC(=O)C(Cc2ccccc2)CCCC=CCC1CC(=O)N1Cc2ccccc2CC1CO
• InChI: InChI=1S/C39H44N2O7/c42-25-34-22-30-17-11-12-20-33(30)24-41(34)36(43)23-31-18-9-1-2-10-19-32(21-28-13-5-3-6-14-28)38(45)48-27-35(40-37(31)44)39(46)47-26-29-15-7-4-8-16-29/h1,3-9,11-17,20,31-32,34-35,42H,2,10,18-19,21-27H2,(H,40,44)
• InChIKey: QOLGMFPMVCPGHK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The IUPAC name of benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (CID 4071449) is benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The canonical SMILES for benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is O=C1NC(C(=O)OCc2ccccc2)COC(=O)C(Cc2ccccc2)CCCC=CCC1CC(=O)N1Cc2ccccc2CC1CO.

What is the InChIKey of benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The InChIKey is QOLGMFPMVCPGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O7/c42-25-34-22-30-17-11-12-20-33(30)24-41(34)36(43)23-31-18-9-1-2-10-19-32(21-28-13-5-3-6-14-28)38(45)48-27-35(40-37(31)44)39(46)47-26-29-15-7-4-8-16-29/h1,3-9,11-17,20,31-32,34-35,42H,2,10,18-19,21-27H2,(H,40,44).

What are the key properties of benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is sourced from PubChem (CID 4071449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).