1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C23H33IN4O2 — CID 109407496

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

1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109407496) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• PubChem CID: 109407496
• Molecular Formula: C23H33IN4O2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CC(=O)Nc2ccccc21)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C23H32N4O2.HI/c1-2-24-22(25-14-15-13-19(28)26-18-8-4-3-7-16(15)18)27-20-17-9-12-29-21(17)23(20)10-5-6-11-23;/h3-4,7-8,15,17,20-21H,2,5-6,9-14H2,1H3,(H,26,28)(H2,24,25,27);1H
• InChIKey: CKZGJXNXIQVPPR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109407496) is 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is CCN/C(=N\CC1CC(=O)Nc2ccccc21)NC1C2CCOC2C12CCCC2.I.

What is the InChIKey of 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The InChIKey is CKZGJXNXIQVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-2-24-22(25-14-15-13-19(28)26-18-8-4-3-7-16(15)18)27-20-17-9-12-29-21(17)23(20)10-5-6-11-23;/h3-4,7-8,15,17,20-21H,2,5-6,9-14H2,1H3,(H,26,28)(H2,24,25,27);1H.

What are the key properties of 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109407496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).