(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride

C17H26ClN3 — CID 127041683

IUPAC(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride
SMILESCl.[H]/N=C1\N(CCCCCC)C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C17H25N3.ClH/c1-2-3-4-7-10-19-13-16-11-14-8-5-6-9-15(14)12-20(16)17(19)18;/h5-6,8-9,16,18H,2-4,7,10-13H2,1H3;1H/b18-17+;/t16-;/m0./s1
InChIKeyYOZXEANSNNBQNJ-YLRVIBGRSA-N
MW307.87 g/mol
LogP3.67
Rot. Bonds5

About (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride

(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride (PubChem CID 127041683) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride.

Molecular Properties

Compound Name(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride
PubChem CID127041683
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride
SMILESCl.[H]/N=C1\N(CCCCCC)C[C@@H]2Cc3ccccc3CN12
InChIInChI=1S/C17H25N3.ClH/c1-2-3-4-7-10-19-13-16-11-14-8-5-6-9-15(14)12-20(16)17(19)18;/h5-6,8-9,16,18H,2-4,7,10-13H2,1H3;1H/b18-17+;/t16-;/m0./s1
InChIKeyYOZXEANSNNBQNJ-YLRVIBGRSA-N
XLogP3.67
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride with MolForge

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Related Compounds

2-octadecyl-3H-isoindol-1-imine
CID 118268270
2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
1-cyclohexyl-3-dodecylimidazolidin-2-imine;hydrobromide
CID 158363881
11,13-dimethyl-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 59712102
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
2-nonyl-3H-isoindol-1-one
CID 132543397
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-methyl-3-nonyl-2H-benzimidazole
CID 138678028
5-pentyl-6H-benzo[b][1,4]benzoxazepine
CID 67833810
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827

Frequently Asked Questions

What is the IUPAC name of (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride?
The IUPAC name of (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride (CID 127041683) is (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride.
What is the SMILES notation for (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride?
The canonical SMILES for (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride is Cl.[H]/N=C1\N(CCCCCC)C[C@@H]2Cc3ccccc3CN12.
What is the InChIKey of (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride?
The InChIKey is YOZXEANSNNBQNJ-YLRVIBGRSA-N. The full InChI is InChI=1S/C17H25N3.ClH/c1-2-3-4-7-10-19-13-16-11-14-8-5-6-9-15(14)12-20(16)17(19)18;/h5-6,8-9,16,18H,2-4,7,10-13H2,1H3;1H/b18-17+;/t16-;/m0./s1.
What are the key properties of (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride?
(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride has a molecular weight of 307.87 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride is sourced from PubChem (CID 127041683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).