methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C18H26IN3O4 — CID 119144413

IUPACmethyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H25N3O4.HI/c1-10-12(17(22)23-3)6-11(24-10)7-20-18(19-2)21-8-13-14(9-21)16-5-4-15(13)25-16;/h6,13-16H,4-5,7-9H2,1-3H3,(H,19,20);1H
InChIKeyAECBTXQYMZGLRM-UHFFFAOYSA-N
MW475.33 g/mol
LogP2.18
Rot. Bonds3

About methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 119144413) has the molecular formula C18H26IN3O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID119144413
Molecular FormulaC18H26IN3O4
Molecular Weight475.33 g/mol
Exact Mass475.10
IUPAC Namemethyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H25N3O4.HI/c1-10-12(17(22)23-3)6-11(24-10)7-20-18(19-2)21-8-13-14(9-21)16-5-4-15(13)25-16;/h6,13-16H,4-5,7-9H2,1-3H3,(H,19,20);1H
InChIKeyAECBTXQYMZGLRM-UHFFFAOYSA-N
XLogP2.18
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 52.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 119144820
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163298
methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111527124
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110984907
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144599
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157307
methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
CID 43222452
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 119144413) is methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is AECBTXQYMZGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4.HI/c1-10-12(17(22)23-3)6-11(24-10)7-20-18(19-2)21-8-13-14(9-21)16-5-4-15(13)25-16;/h6,13-16H,4-5,7-9H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 475.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 119144413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).