N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine

C19H14ClN5O3 — CID 133295465

IUPACN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)c2ccncc12
InChIInChI=1S/C19H14ClN5O3/c20-13-3-1-12(2-4-13)19-23-18(28-24-19)8-10-22-16-5-6-17(25(26)27)15-11-21-9-7-14(15)16/h1-7,9,11,22H,8,10H2
InChIKeyNVSGQWISJMFTCV-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.50
Rot. Bonds6

About N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine

N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine (PubChem CID 133295465) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine
PubChem CID133295465
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)c2ccncc12
InChIInChI=1S/C19H14ClN5O3/c20-13-3-1-12(2-4-13)19-23-18(28-24-19)8-10-22-16-5-6-17(25(26)27)15-11-21-9-7-14(15)16/h1-7,9,11,22H,8,10H2
InChIKeyNVSGQWISJMFTCV-UHFFFAOYSA-N
XLogP4.50
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine (CID 133295465) is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)c2ccncc12.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is NVSGQWISJMFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-13-3-1-12(2-4-13)19-23-18(28-24-19)8-10-22-16-5-6-17(25(26)27)15-11-21-9-7-14(15)16/h1-7,9,11,22H,8,10H2.
What are the key properties of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine?
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 395.81 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133295465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).