N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine

C23H16N4O3 — CID 122457462

IUPACN-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1ccc2cncc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C23H16N4O3/c28-27(29)21-14-24-8-7-20(21)26-11-15-5-6-17-12-25-13-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,12-14H,11H2,(H,24,26)
InChIKeyAVQQQUULBHXFML-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.56
Rot. Bonds5

About N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine

N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine (PubChem CID 122457462) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine
PubChem CID122457462
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC NameN-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCc1ccc2cncc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C23H16N4O3/c28-27(29)21-14-24-8-7-20(21)26-11-15-5-6-17-12-25-13-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,12-14H,11H2,(H,24,26)
InChIKeyAVQQQUULBHXFML-UHFFFAOYSA-N
XLogP5.56
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.56
H-Bond Donors ≤ 51
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 N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine (CID 122457462) is N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCc1ccc2cncc(-c3cc4ccccc4o3)c2c1.
What is the InChIKey of N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine?
The InChIKey is AVQQQUULBHXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c28-27(29)21-14-24-8-7-20(21)26-11-15-5-6-17-12-25-13-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23/h1-10,12-14H,11H2,(H,24,26).
What are the key properties of N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine?
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine has a molecular weight of 396.41 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 122457462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).