benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate

C33H33N5O8 — CID 91281752

About benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate

benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate (PubChem CID 91281752) has the molecular formula C33H33N5O8 and a molecular weight of 627.65 g/mol. Its IUPAC name is benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate
• PubChem CID: 91281752
• Molecular Formula: C33H33N5O8
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.23
• IUPAC Name: benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate
• SMILES: O=C1CC(NC(=O)C23CC=CCC(NC(=O)c4nccc5ccccc45)C(=O)N2CCN(C(=O)OCc2ccccc2)C3)C(O)O1
• InChI: InChI=1S/C33H33N5O8/c39-26-18-25(30(42)46-26)36-31(43)33-14-7-6-12-24(35-28(40)27-23-11-5-4-10-22(23)13-15-34-27)29(41)38(33)17-16-37(20-33)32(44)45-19-21-8-2-1-3-9-21/h1-11,13,15,24-25,30,42H,12,14,16-20H2,(H,35,40)(H,36,43)
• InChIKey: MMJJXMABVDPZQU-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate?

The IUPAC name of benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate (CID 91281752) is benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate.

What is the SMILES notation for benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate?

The canonical SMILES for benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate is O=C1CC(NC(=O)C23CC=CCC(NC(=O)c4nccc5ccccc45)C(=O)N2CCN(C(=O)OCc2ccccc2)C3)C(O)O1.

What is the InChIKey of benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate?

The InChIKey is MMJJXMABVDPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O8/c39-26-18-25(30(42)46-26)36-31(43)33-14-7-6-12-24(35-28(40)27-23-11-5-4-10-22(23)13-15-34-27)29(41)38(33)17-16-37(20-33)32(44)45-19-21-8-2-1-3-9-21/h1-11,13,15,24-25,30,42H,12,14,16-20H2,(H,35,40)(H,36,43).

What are the key properties of benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate?

benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 11a-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-1,3,4,7,8,11-hexahydropyrazino[1,2-a]azocine-2-carboxylate is sourced from PubChem (CID 91281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).