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

C22H30IN5O — CID 110946387

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

N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946387) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110946387
• Molecular Formula: C22H30IN5O
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.15
• IUPAC Name: N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C22H29N5O.HI/c1-17-15-26(11-12-28-17)21-8-7-18(13-24-21)14-25-22(23-2)27-10-9-19-5-3-4-6-20(19)16-27;/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,23,25);1H
• InChIKey: QNVNXRKUAVQNGO-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.06
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'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946387) is N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)N1CCc2ccccc2C1.I.

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

The InChIKey is QNVNXRKUAVQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-17-15-26(11-12-28-17)21-8-7-18(13-24-21)14-25-22(23-2)27-10-9-19-5-3-4-6-20(19)16-27;/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,23,25);1H.

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

N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).