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

C22H37IN4O3 — CID 111269338

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

6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269338) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269338
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CN(CC(C)C)CCO1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-16(2)13-25-8-9-29-19(15-25)12-24-22(23-3)26-7-6-17-10-20(27-4)21(28-5)11-18(17)14-26;/h10-11,16,19H,6-9,12-15H2,1-5H3,(H,23,24);1H
• InChIKey: LVTJESPCGCXIQB-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 58.56 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	532.47
LogP ≤ 5	2.61
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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269338) is 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

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

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC1CN(CC(C)C)CCO1)N1CCc2cc(OC)c(OC)cc2C1.I.

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

The InChIKey is LVTJESPCGCXIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-16(2)13-25-8-9-29-19(15-25)12-24-22(23-3)26-7-6-17-10-20(27-4)21(28-5)11-18(17)14-26;/h10-11,16,19H,6-9,12-15H2,1-5H3,(H,23,24);1H.

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

6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.61, 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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).