N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine

C17H19N3O3 — CID 133364718

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c2ccncc12
InChIInChI=1S/C17H19N3O3/c21-20(22)16-5-4-15(11-6-8-18-10-13(11)16)19-14-2-1-3-17-12(14)7-9-23-17/h4-6,8,10,12,14,17,19H,1-3,7,9H2
InChIKeySXZBWIFRZYKDPX-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.51
Rot. Bonds3

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine (PubChem CID 133364718) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
PubChem CID133364718
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c2ccncc12
InChIInChI=1S/C17H19N3O3/c21-20(22)16-5-4-15(11-6-8-18-10-13(11)16)19-14-2-1-3-17-12(14)7-9-23-17/h4-6,8,10,12,14,17,19H,1-3,7,9H2
InChIKeySXZBWIFRZYKDPX-UHFFFAOYSA-N
XLogP3.51
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.51
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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine with MolForge

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Related Compounds

trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364676
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259
N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364588
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
N-(3-methylcyclopentyl)-5-nitroisoquinolin-8-amine
CID 103141963
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine (CID 133364718) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c2ccncc12.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine?
The InChIKey is SXZBWIFRZYKDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-20(22)16-5-4-15(11-6-8-18-10-13(11)16)19-14-2-1-3-17-12(14)7-9-23-17/h4-6,8,10,12,14,17,19H,1-3,7,9H2.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine has a molecular weight of 313.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133364718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).