[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate

C30H24N6O5 — CID 122495102

About [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate

[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate (PubChem CID 122495102) has the molecular formula C30H24N6O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
• PubChem CID: 122495102
• Molecular Formula: C30H24N6O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
• SMILES: [N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H24N6O5/c31-34-33-26-11-12-35(18-29(26)41-30(37)20-7-9-23(10-8-20)36(38)39)17-19-5-6-22-15-32-16-25(24(22)13-19)28-14-21-3-1-2-4-27(21)40-28/h1-10,13-16,26,29H,11-12,17-18H2/t26-,29+/m1/s1
• InChIKey: DKHVXMJPCZHOLC-UHSQPCAPSA-N
• XLogP: 6.67
• TPSA: 147.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate?

The IUPAC name of [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate (CID 122495102) is [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate?

The canonical SMILES for [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate is [N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate?

The InChIKey is DKHVXMJPCZHOLC-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H24N6O5/c31-34-33-26-11-12-35(18-29(26)41-30(37)20-7-9-23(10-8-20)36(38)39)17-19-5-6-22-15-32-16-25(24(22)13-19)28-14-21-3-1-2-4-27(21)40-28/h1-10,13-16,26,29H,11-12,17-18H2/t26-,29+/m1/s1.

What are the key properties of [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate?

[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate has a molecular weight of 548.56 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 122495102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).