N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H30IN7O2 — CID 109433448

About N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433448) has the molecular formula C21H30IN7O2 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433448
• Molecular Formula: C21H30IN7O2
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OC1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H29N7O2.HI/c1-22-21(27-10-11-28(19(29)15-27)17-13-25-26(2)14-17)24-12-16-6-5-9-23-20(16)30-18-7-3-4-8-18;/h5-6,9,13-14,18H,3-4,7-8,10-12,15H2,1-2H3,(H,22,24);1H
• InChIKey: ZMQREGXUTYYFBZ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433448) is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccnc1OC1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZMQREGXUTYYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2.HI/c1-22-21(27-10-11-28(19(29)15-27)17-13-25-26(2)14-17)24-12-16-6-5-9-23-20(16)30-18-7-3-4-8-18;/h5-6,9,13-14,18H,3-4,7-8,10-12,15H2,1-2H3,(H,22,24);1H.

What are the key properties of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).