6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C22H38IN5O2 — CID 111269794

About 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269794) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269794
• Molecular Formula: C22H38IN5O2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.21
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(C)CN1CCN(C)CC1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C22H37N5O2.HI/c1-17(15-26-10-8-25(3)9-11-26)14-24-22(23-2)27-7-6-18-12-20(28-4)21(29-5)13-19(18)16-27;/h12-13,17H,6-11,14-16H2,1-5H3,(H,23,24);1H
• InChIKey: BWMKQAAVSCXEAQ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 52.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269794) is 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC(C)CN1CCN(C)CC1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is BWMKQAAVSCXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-17(15-26-10-8-25(3)9-11-26)14-24-22(23-2)27-7-6-18-12-20(28-4)21(29-5)13-19(18)16-27;/h12-13,17H,6-11,14-16H2,1-5H3,(H,23,24);1H.

What are the key properties of 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).