N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C17H30IN5O — CID 119154241

IUPACN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C17H29N5O.HI/c1-13-15(14(2)21(4)20-13)11-19-16(18-3)22-8-5-17(12-22)6-9-23-10-7-17;/h5-12H2,1-4H3,(H,18,19);1H
InChIKeyVMYCUTUPDWQFHD-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.23
Rot. Bonds2

About N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 119154241) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID119154241
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC NameN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C17H29N5O.HI/c1-13-15(14(2)21(4)20-13)11-19-16(18-3)22-8-5-17(12-22)6-9-23-10-7-17;/h5-12H2,1-4H3,(H,18,19);1H
InChIKeyVMYCUTUPDWQFHD-UHFFFAOYSA-N
XLogP2.23
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 119154241) is N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)N1CCC2(CCOCC2)C1.I.
What is the InChIKey of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is VMYCUTUPDWQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-13-15(14(2)21(4)20-13)11-19-16(18-3)22-8-5-17(12-22)6-9-23-10-7-17;/h5-12H2,1-4H3,(H,18,19);1H.
What are the key properties of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119154241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).