[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid

C24H22N4O5 — CID 122457452

IUPAC[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C24H22N4O5/c29-24(30)26-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)28(31)32)12-25-13-20(18)23-11-16-3-1-2-4-22(16)33-23/h1-4,9-13,17,26H,5-8,14H2,(H,29,30)
InChIKeyFIXZNEBJNYCCFK-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.79
Rot. Bonds5

About [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 122457452) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID122457452
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C24H22N4O5/c29-24(30)26-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)28(31)32)12-25-13-20(18)23-11-16-3-1-2-4-22(16)33-23/h1-4,9-13,17,26H,5-8,14H2,(H,29,30)
InChIKeyFIXZNEBJNYCCFK-UHFFFAOYSA-N
XLogP4.79
TPSA121.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid (CID 122457452) is [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(Cc2cc([N+](=O)[O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is FIXZNEBJNYCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-24(30)26-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)28(31)32)12-25-13-20(18)23-11-16-3-1-2-4-22(16)33-23/h1-4,9-13,17,26H,5-8,14H2,(H,29,30).
What are the key properties of [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 446.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122457452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).