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

C76H66N16O9 — CID 158674603

IUPAC(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@H]1O
InChIInChI=1S/C30H24N6O5.2C23H21N5O2/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;2*24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,13-16,26,29H,11-12,17-18H2;2*1-6,9-12,20-21,29H,7-8,13-14H2/t26-,29+;20-,21+;20-,21-/m111/s1
InChIKeyIEIYOTCFYIFIME-CYBSHJCWSA-N
MW1347.47 g/mol
LogP16.45
Rot. Bonds15

About (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate (PubChem CID 158674603) has the molecular formula C76H66N16O9 and a molecular weight of 1347.47 g/mol. Its IUPAC name is (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
PubChem CID158674603
Molecular FormulaC76H66N16O9
Molecular Weight1347.47 g/mol
Exact Mass1346.52
IUPAC Name(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@H]1O
InChIInChI=1S/C30H24N6O5.2C23H21N5O2/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;2*24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,13-16,26,29H,11-12,17-18H2;2*1-6,9-12,20-21,29H,7-8,13-14H2/t26-,29+;20-,21+;20-,21-/m111/s1
InChIKeyIEIYOTCFYIFIME-CYBSHJCWSA-N
XLogP16.45
TPSA343.99 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.47
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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

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Related Compounds

[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
CID 122495102
[4-Amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane
CID 145136180
3-(3-Benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide
CID 158437626
1-[[4-(1-Benzofuran-2-yl)cinnolin-6-yl]methyl]piperidin-4-amine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methanol;4-(1-benzofuran-2-yl)-6-[(4-methylpiperidin-1-yl)methyl]cinnoline;4-methylpiperidine
CID 158878123
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 159289260
(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline
CID 159313383
[6-[(4-Aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate
CID 159770723
(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878531
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
Tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159987163
3-Dibenzofuran-4-ylisoquinoline;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;3-(3,5-diphenylphenyl)-2-methylisoquinolin-2-ium;3-isoquinolin-3-ylbenzoic acid;diiodide
CID 160207358
3-(3-Benzylphenyl)-1,2-dimethylisoquinolin-2-ium;3-(3-benzylphenyl)isoquinoline;carbanide;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-dibenzofuran-4-yl-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;iodide
CID 160375936

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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate (CID 158674603) is (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate?
The InChIKey is IEIYOTCFYIFIME-CYBSHJCWSA-N. The full InChI is InChI=1S/C30H24N6O5.2C23H21N5O2/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;2*24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,13-16,26,29H,11-12,17-18H2;2*1-6,9-12,20-21,29H,7-8,13-14H2/t26-,29+;20-,21+;20-,21-/m111/s1.
What are the key properties of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate has a molecular weight of 1347.47 g/mol, XLogP of 16.45, 15 rotatable bonds, 2 hydrogen bond donors, and 18 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-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 158674603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).