N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine

C16H17N5O2 — CID 154747629

IUPACN-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
SMILESCC(CNc1ccc([N+](=O)[O-])c2cnccc12)Cn1ccnc1
InChIInChI=1S/C16H17N5O2/c1-12(10-20-7-6-18-11-20)8-19-15-2-3-16(21(22)23)14-9-17-5-4-13(14)15/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyHKOUAWRONXEFFV-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.09
Rot. Bonds6

About N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine

N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine (PubChem CID 154747629) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
PubChem CID154747629
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC NameN-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
SMILESCC(CNc1ccc([N+](=O)[O-])c2cnccc12)Cn1ccnc1
InChIInChI=1S/C16H17N5O2/c1-12(10-20-7-6-18-11-20)8-19-15-2-3-16(21(22)23)14-9-17-5-4-13(14)15/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyHKOUAWRONXEFFV-UHFFFAOYSA-N
XLogP3.09
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.09
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-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
CID 124506096
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-4-methyl-5-nitropyridin-2-amine
CID 124505464
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
CID 54958624
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine (CID 154747629) is N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine is CC(CNc1ccc([N+](=O)[O-])c2cnccc12)Cn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The InChIKey is HKOUAWRONXEFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-12(10-20-7-6-18-11-20)8-19-15-2-3-16(21(22)23)14-9-17-5-4-13(14)15/h2-7,9,11-12,19H,8,10H2,1H3.
What are the key properties of N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine?
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine has a molecular weight of 311.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 154747629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).