N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

C21H32IN5O — CID 109401678

IUPACN'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-20(26-13-11-25(12-14-26)17-6-2-5-10-23-17)24-18-16-7-15-27-19(16)21(18)8-3-4-9-21;/h2,5-6,10,16,18-19H,3-4,7-9,11-15H2,1H3,(H,22,24);1H
InChIKeyYRQIBWKJZFSSAK-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.74
Rot. Bonds2

About N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401678) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109401678
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC NameN'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-20(26-13-11-25(12-14-26)17-6-2-5-10-23-17)24-18-16-7-15-27-19(16)21(18)8-3-4-9-21;/h2,5-6,10,16,18-19H,3-4,7-9,11-15H2,1H3,(H,22,24);1H
InChIKeyYRQIBWKJZFSSAK-UHFFFAOYSA-N
XLogP2.74
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.74
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'-methyl-4-pyrimidin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401596
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
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',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109401886
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
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-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,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
2-methyl-1-(1-phenylpiperidin-3-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395427
N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221590
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119163093

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109401678) is N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YRQIBWKJZFSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-22-20(26-13-11-25(12-14-26)17-6-2-5-10-23-17)24-18-16-7-15-27-19(16)21(18)8-3-4-9-21;/h2,5-6,10,16,18-19H,3-4,7-9,11-15H2,1H3,(H,22,24);1H.
What are the key properties of N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyridin-2-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).