1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C25H33IN6 — CID 111863781

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863781) has the molecular formula C25H33IN6 and a molecular weight of 544.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863781
• Molecular Formula: C25H33IN6
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCc2ccccc2C1)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C25H32N6.HI/c1-26-25(27-14-4-17-30-19-13-22-6-2-3-7-23(22)20-30)28-16-12-21-8-10-24(11-9-21)31-18-5-15-29-31;/h2-3,5-11,15,18H,4,12-14,16-17,19-20H2,1H3,(H2,26,27,28);1H
• InChIKey: DHRCFOSWFCFQBV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863781) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)NCCc1ccc(-n2cccn2)cc1.I.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is DHRCFOSWFCFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6.HI/c1-26-25(27-14-4-17-30-19-13-22-6-2-3-7-23(22)20-30)28-16-12-21-8-10-24(11-9-21)31-18-5-15-29-31;/h2-3,5-11,15,18H,4,12-14,16-17,19-20H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 544.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).