6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine

C14H13N7O2 — CID 171816523

IUPAC6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
SMILESNc1nc2ncnc(N3CCc4ccc([N+](=O)[O-])cc4C3)c2[nH]1
InChIInChI=1S/C14H13N7O2/c15-14-18-11-12(19-14)16-7-17-13(11)20-4-3-8-1-2-10(21(22)23)5-9(8)6-20/h1-2,5,7H,3-4,6H2,(H3,15,16,17,18,19)
InChIKeyHMUXRGGXSDAKJA-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.41
Rot. Bonds2

About 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine

6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine (PubChem CID 171816523) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine.

Molecular Properties

Compound Name6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
PubChem CID171816523
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
SMILESNc1nc2ncnc(N3CCc4ccc([N+](=O)[O-])cc4C3)c2[nH]1
InChIInChI=1S/C14H13N7O2/c15-14-18-11-12(19-14)16-7-17-13(11)20-4-3-8-1-2-10(21(22)23)5-9(8)6-20/h1-2,5,7H,3-4,6H2,(H3,15,16,17,18,19)
InChIKeyHMUXRGGXSDAKJA-UHFFFAOYSA-N
XLogP1.41
TPSA126.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
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'}

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Related Compounds

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133419544
(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816509
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268

Frequently Asked Questions

What is the IUPAC name of 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine?
The IUPAC name of 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine (CID 171816523) is 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine.
What is the SMILES notation for 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine?
The canonical SMILES for 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine is Nc1nc2ncnc(N3CCc4ccc([N+](=O)[O-])cc4C3)c2[nH]1.
What is the InChIKey of 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine?
The InChIKey is HMUXRGGXSDAKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c15-14-18-11-12(19-14)16-7-17-13(11)20-4-3-8-1-2-10(21(22)23)5-9(8)6-20/h1-2,5,7H,3-4,6H2,(H3,15,16,17,18,19).
What are the key properties of 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine?
6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine has a molecular weight of 311.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine is sourced from PubChem (CID 171816523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).