trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol

C15H17N3O3 — CID 133495382

IUPACtrans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)c2ccncc12
InChIInChI=1S/C15H17N3O3/c19-15-4-2-1-3-13(15)17-12-5-6-14(18(20)21)11-9-16-8-7-10(11)12/h5-9,13,15,17,19H,1-4H2/t13-,15-/m0/s1
InChIKeyGHBUMLWMYIBJAT-ZFWWWQNUSA-N
MW287.32 g/mol
LogP2.86
Rot. Bonds3

About trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol (PubChem CID 133495382) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
PubChem CID133495382
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nametrans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)c2ccncc12
InChIInChI=1S/C15H17N3O3/c19-15-4-2-1-3-13(15)17-12-5-6-14(18(20)21)11-9-16-8-7-10(11)12/h5-9,13,15,17,19H,1-4H2/t13-,15-/m0/s1
InChIKeyGHBUMLWMYIBJAT-ZFWWWQNUSA-N
XLogP2.86
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
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 trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol with MolForge

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Related Compounds

2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
2-[(8-nitroquinolin-5-yl)amino]cyclohexan-1-ol
CID 62359986
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
2-[(5-aminoisoquinolin-8-yl)amino]cyclohexan-1-ol
CID 103138099
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 31256612
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-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol (CID 133495382) is trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol is O=[N+]([O-])c1ccc(N[C@H]2CCCC[C@@H]2O)c2ccncc12.
What is the InChIKey of trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol?
The InChIKey is GHBUMLWMYIBJAT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15-4-2-1-3-13(15)17-12-5-6-14(18(20)21)11-9-16-8-7-10(11)12/h5-9,13,15,17,19H,1-4H2/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol has a molecular weight of 287.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 133495382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).