N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine

C20H20N4O2 — CID 133377179

IUPACN-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
SMILESCCN1CCc2c(cccc2Nc2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C20H20N4O2/c1-2-23-11-9-15-14(13-23)4-3-5-18(15)22-19-6-7-20(24(25)26)17-12-21-10-8-16(17)19/h3-8,10,12,22H,2,9,11,13H2,1H3
InChIKeyZGUHUSYOKVTORF-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.26
Rot. Bonds4

About N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine

N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine (PubChem CID 133377179) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
PubChem CID133377179
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
SMILESCCN1CCc2c(cccc2Nc2ccc([N+](=O)[O-])c3cnccc23)C1
InChIInChI=1S/C20H20N4O2/c1-2-23-11-9-15-14(13-23)4-3-5-18(15)22-19-6-7-20(24(25)26)17-12-21-10-8-16(17)19/h3-8,10,12,22H,2,9,11,13H2,1H3
InChIKeyZGUHUSYOKVTORF-UHFFFAOYSA-N
XLogP4.26
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-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

1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
CID 133377180
2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine
CID 133377160
N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 133377193
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
1-[4-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502760
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 80548135
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine (CID 133377179) is N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine is CCN1CCc2c(cccc2Nc2ccc([N+](=O)[O-])c3cnccc23)C1.
What is the InChIKey of N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine?
The InChIKey is ZGUHUSYOKVTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-2-23-11-9-15-14(13-23)4-3-5-18(15)22-19-6-7-20(24(25)26)17-12-21-10-8-16(17)19/h3-8,10,12,22H,2,9,11,13H2,1H3.
What are the key properties of N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine?
N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine has a molecular weight of 348.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133377179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).