N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C20H26IN5O — CID 119145071

IUPACN'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C20H25N5O.HI/c1-21-20(25-11-14-15(12-25)18-8-7-17(14)26-18)23-10-19-22-9-16(24-19)13-5-3-2-4-6-13;/h2-6,9,14-15,17-18H,7-8,10-12H2,1H3,(H,21,23)(H,22,24);1H
InChIKeyOIORVZRZGMQJCA-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.88
Rot. Bonds3

About N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119145071) has the molecular formula C20H26IN5O and a molecular weight of 479.37 g/mol. Its IUPAC name is N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119145071
Molecular FormulaC20H26IN5O
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC NameN'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C20H25N5O.HI/c1-21-20(25-11-14-15(12-25)18-8-7-17(14)26-18)23-10-19-22-9-16(24-19)13-5-3-2-4-6-13;/h2-6,9,14-15,17-18H,7-8,10-12H2,1H3,(H,21,23)(H,22,24);1H
InChIKeyOIORVZRZGMQJCA-UHFFFAOYSA-N
XLogP2.88
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119145071) is N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is OIORVZRZGMQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.HI/c1-21-20(25-11-14-15(12-25)18-8-7-17(14)26-18)23-10-19-22-9-16(24-19)13-5-3-2-4-6-13;/h2-6,9,14-15,17-18H,7-8,10-12H2,1H3,(H,21,23)(H,22,24);1H.
What are the key properties of N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119145071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).