N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C23H32IN5O — CID 110946385

About N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946385) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110946385
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CC(C)OC(C)C2)nc1)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-17-14-28(15-18(2)29-17)22-9-8-19(12-25-22)13-26-23(24-3)27-11-10-20-6-4-5-7-21(20)16-27;/h4-9,12,17-18H,10-11,13-16H2,1-3H3,(H,24,26);1H
• InChIKey: QXBAFPFHSBCACW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946385) is N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CC(C)OC(C)C2)nc1)N1CCc2ccccc2C1.I.

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

The InChIKey is QXBAFPFHSBCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-17-14-28(15-18(2)29-17)22-9-8-19(12-25-22)13-26-23(24-3)27-11-10-20-6-4-5-7-21(20)16-27;/h4-9,12,17-18H,10-11,13-16H2,1-3H3,(H,24,26);1H.

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

N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).