(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

C26H29N5O6 — CID 90876455

About (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 90876455) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• PubChem CID: 90876455
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• SMILES: CN1C[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)NC2CC(=O)OC2O)C1
• InChI: InChI=1S/C26H29N5O6/c1-30-13-16-7-3-5-9-18(28-24(34)22-17-8-4-2-6-15(17)10-11-27-22)25(35)31(16)20(14-30)23(33)29-19-12-21(32)37-26(19)36/h2-6,8,10-11,16,18-20,26,36H,7,9,12-14H2,1H3,(H,28,34)(H,29,33)/t16-,18-,19?,20-,26?/m0/s1
• InChIKey: SPOAZYMZHKQBGH-QHUCHBEWSA-N
• XLogP: -0.06
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The IUPAC name of (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (CID 90876455) is (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

What is the SMILES notation for (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The canonical SMILES for (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is CN1C[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)NC2CC(=O)OC2O)C1.

What is the InChIKey of (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The InChIKey is SPOAZYMZHKQBGH-QHUCHBEWSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-30-13-16-7-3-5-9-18(28-24(34)22-17-8-4-2-6-15(17)10-11-27-22)25(35)31(16)20(14-30)23(33)29-19-12-21(32)37-26(19)36/h2-6,8,10-11,16,18-20,26,36H,7,9,12-14H2,1H3,(H,28,34)(H,29,33)/t16-,18-,19?,20-,26?/m0/s1.

What are the key properties of (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 507.55 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 90876455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).