methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

C19H32IN3O3 — CID 109401886

IUPACmethyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-20-18(22-10-5-13(6-11-22)17(23)24-2)21-15-14-7-12-25-16(14)19(15)8-3-4-9-19;/h13-16H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyYYCRNDCCKYEVFP-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.41
Rot. Bonds2

About methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (PubChem CID 109401886) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
PubChem CID109401886
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Namemethyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-20-18(22-10-5-13(6-11-22)17(23)24-2)21-15-14-7-12-25-16(14)19(15)8-3-4-9-19;/h13-16H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyYYCRNDCCKYEVFP-UHFFFAOYSA-N
XLogP2.41
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.41
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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Related Compounds

N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109391543
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 109405876
N-cyclopropyl-2-[4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]acetamide;hydroiodide
CID 109403058
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442382
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 109395303
N'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401596
N'-ethyl-4-(morpholine-4-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperidine-1-carboximidamide
CID 109402621

Frequently Asked Questions

What is the IUPAC name of methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (CID 109401886) is methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The InChIKey is YYCRNDCCKYEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-20-18(22-10-5-13(6-11-22)17(23)24-2)21-15-14-7-12-25-16(14)19(15)8-3-4-9-19;/h13-16H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 109401886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).