8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine

C16H19N3O4 — CID 133348413

IUPAC8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine
SMILESCC(COC1CCOC1)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H19N3O4/c1-11(9-23-12-5-7-22-10-12)18-15-2-3-16(19(20)21)14-8-17-6-4-13(14)15/h2-4,6,8,11-12,18H,5,7,9-10H2,1H3
InChIKeyGENBIYOLGQCOKA-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.75
Rot. Bonds6

About 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine

8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine (PubChem CID 133348413) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine
PubChem CID133348413
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine
SMILESCC(COC1CCOC1)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H19N3O4/c1-11(9-23-12-5-7-22-10-12)18-15-2-3-16(19(20)21)14-8-17-6-4-13(14)15/h2-4,6,8,11-12,18H,5,7,9-10H2,1H3
InChIKeyGENBIYOLGQCOKA-UHFFFAOYSA-N
XLogP2.75
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.75
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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Related Compounds

N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
CID 133348419
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine (CID 133348413) is 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine is CC(COC1CCOC1)Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine?
The InChIKey is GENBIYOLGQCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(9-23-12-5-7-22-10-12)18-15-2-3-16(19(20)21)14-8-17-6-4-13(14)15/h2-4,6,8,11-12,18H,5,7,9-10H2,1H3.
What are the key properties of 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine?
8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine has a molecular weight of 317.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine is sourced from PubChem (CID 133348413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).