N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C22H30IN7O — CID 110947161

About N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947161) has the molecular formula C22H30IN7O and a molecular weight of 535.43 g/mol. Its IUPAC name is N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110947161
• Molecular Formula: C22H30IN7O
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.16
• IUPAC Name: N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)N1CCN(c2ncccn2)CC1)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C22H29N7O.HI/c1-23-21(29-12-8-18-5-2-3-6-19(18)17-29)26-11-7-20(30)27-13-15-28(16-14-27)22-24-9-4-10-25-22;/h2-6,9-10H,7-8,11-17H2,1H3,(H,23,26);1H
• InChIKey: STGGGBUETQBHRL-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	1.77
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 N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947161) is N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCC(=O)N1CCN(c2ncccn2)CC1)N1CCc2ccccc2C1.I.

What is the InChIKey of N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is STGGGBUETQBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.HI/c1-23-21(29-12-8-18-5-2-3-6-19(18)17-29)26-11-7-20(30)27-13-15-28(16-14-27)22-24-9-4-10-25-22;/h2-6,9-10H,7-8,11-17H2,1H3,(H,23,26);1H.

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

N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).