N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine

C17H19N5O2 — CID 133398230

IUPACN-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
SMILESCc1nccn1CCCN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C17H19N5O2/c1-13-19-8-11-21(13)10-3-9-20(2)16-4-5-17(22(23)24)15-12-18-7-6-14(15)16/h4-8,11-12H,3,9-10H2,1-2H3
InChIKeyHXVHLCJUJQBOKN-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.17
Rot. Bonds6

About N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine

N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine (PubChem CID 133398230) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
PubChem CID133398230
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
SMILESCc1nccn1CCCN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C17H19N5O2/c1-13-19-8-11-21(13)10-3-9-20(2)16-4-5-17(22(23)24)15-12-18-7-6-14(15)16/h4-8,11-12H,3,9-10H2,1-2H3
InChIKeyHXVHLCJUJQBOKN-UHFFFAOYSA-N
XLogP3.17
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
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

3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
N-(3-imidazol-1-ylpropyl)-N-methyl-5-nitroquinolin-8-amine
CID 133376544
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine (CID 133398230) is N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine is Cc1nccn1CCCN(C)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine?
The InChIKey is HXVHLCJUJQBOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-13-19-8-11-21(13)10-3-9-20(2)16-4-5-17(22(23)24)15-12-18-7-6-14(15)16/h4-8,11-12H,3,9-10H2,1-2H3.
What are the key properties of N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine?
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine has a molecular weight of 325.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133398230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).