N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine

C16H17N3O2 — CID 106231633

IUPACN-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C16H17N3O2/c1-4-6-12(5-2)18-15-7-8-16(19(20)21)14-10-17-11(3)9-13(14)15/h2,7-10,12,18H,4,6H2,1,3H3
InChIKeyLTGCKLTYMQBSOR-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.67
Rot. Bonds5

About N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine

N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine (PubChem CID 106231633) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
PubChem CID106231633
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c2cnc(C)cc12
InChIInChI=1S/C16H17N3O2/c1-4-6-12(5-2)18-15-7-8-16(19(20)21)14-10-17-11(3)9-13(14)15/h2,7-10,12,18H,4,6H2,1,3H3
InChIKeyLTGCKLTYMQBSOR-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-hex-1-yn-3-yl-3-methyl-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

Related Compounds

2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine
CID 106231548
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine (CID 106231633) is N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine is C#CC(CCC)Nc1ccc([N+](=O)[O-])c2cnc(C)cc12.
What is the InChIKey of N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine?
The InChIKey is LTGCKLTYMQBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-6-12(5-2)18-15-7-8-16(19(20)21)14-10-17-11(3)9-13(14)15/h2,7-10,12,18H,4,6H2,1,3H3.
What are the key properties of N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine?
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine has a molecular weight of 283.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 106231633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).