N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C17H26N4O2 — CID 102559012

IUPACN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1c(C)noc1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N4O2/c1-4-18-17(19-7-12-10(2)20-23-11(12)3)21-8-13-14(9-21)16-6-5-15(13)22-16/h13-16H,4-9H2,1-3H3,(H,18,19)
InChIKeyWQXSAKUTBVMLES-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.87
Rot. Bonds3

About N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 102559012) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID102559012
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1c(C)noc1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N4O2/c1-4-18-17(19-7-12-10(2)20-23-11(12)3)21-8-13-14(9-21)16-6-5-15(13)22-16/h13-16H,4-9H2,1-3H3,(H,18,19)
InChIKeyWQXSAKUTBVMLES-UHFFFAOYSA-N
XLogP1.87
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119158725
N-ethyl-N'-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145164
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119145309
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144709
N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144545
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157182
N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145272
N-ethyl-N'-[[4-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144355

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 102559012) is N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\Cc1c(C)noc1C)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is WQXSAKUTBVMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-18-17(19-7-12-10(2)20-23-11(12)3)21-8-13-14(9-21)16-6-5-15(13)22-16/h13-16H,4-9H2,1-3H3,(H,18,19).
What are the key properties of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 318.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 102559012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).