2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C22H29IN4O — CID 109406465

IUPAC2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc2ccccc12)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(25-14-15-8-12-24-18-7-3-2-6-16(15)18)26-19-17-9-13-27-20(17)22(19)10-4-5-11-22;/h2-3,6-8,12,17,19-20H,4-5,9-11,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyDUQHZCZAXLJTOV-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.87
Rot. Bonds3

About 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109406465) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
PubChem CID109406465
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc2ccccc12)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(25-14-15-8-12-24-18-7-3-2-6-16(15)18)26-19-17-9-13-27-20(17)22(19)10-4-5-11-22;/h2-3,6-8,12,17,19-20H,4-5,9-11,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyDUQHZCZAXLJTOV-UHFFFAOYSA-N
XLogP3.87
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.87
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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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403643
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403644
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
1-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401975
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403841
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404339
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109407207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109406465) is 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is C/N=C(\NCc1ccnc2ccccc12)NC1C2CCOC2C12CCCC2.I.
What is the InChIKey of 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The InChIKey is DUQHZCZAXLJTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-23-21(25-14-15-8-12-24-18-7-3-2-6-16(15)18)26-19-17-9-13-27-20(17)22(19)10-4-5-11-22;/h2-3,6-8,12,17,19-20H,4-5,9-11,13-14H2,1H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109406465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).