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

C22H33N5O2 — CID 119145054

IUPACN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H33N5O2/c1-3-23-22(27-13-17-18(14-27)20-6-5-19(17)29-20)25-11-16-4-7-21(24-10-16)26-8-9-28-15(2)12-26/h4,7,10,15,17-20H,3,5-6,8-9,11-14H2,1-2H3,(H,23,25)
InChIKeyVNJIHFVIVARGIF-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.88
Rot. Bonds4

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

N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145054) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145054
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H33N5O2/c1-3-23-22(27-13-17-18(14-27)20-6-5-19(17)29-20)25-11-16-4-7-21(24-10-16)26-8-9-28-15(2)12-26/h4,7,10,15,17-20H,3,5-6,8-9,11-14H2,1-2H3,(H,23,25)
InChIKeyVNJIHFVIVARGIF-UHFFFAOYSA-N
XLogP1.88
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728111
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742907
N-ethyl-4-(2-hydroxyphenyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111186012
N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168522
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'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479780
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848579
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983357
(3R)-N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550647
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111189139
1-ethyl-3-(3-methylbutyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110977000

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145054) is N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is VNJIHFVIVARGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-23-22(27-13-17-18(14-27)20-6-5-19(17)29-20)25-11-16-4-7-21(24-10-16)26-8-9-28-15(2)12-26/h4,7,10,15,17-20H,3,5-6,8-9,11-14H2,1-2H3,(H,23,25).
What are the key properties of N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).