N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H29IN6O — CID 109436286

About N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436286) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436286
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC1C2CCc3ccccc3C21)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H28N6O.HI/c1-23-22(27-9-10-28(20(29)14-27)16-11-25-26(2)13-16)24-12-19-18-8-7-15-5-3-4-6-17(15)21(18)19;/h3-6,11,13,18-19,21H,7-10,12,14H2,1-2H3,(H,23,24);1H
• InChIKey: KXESUBBWLJIMOW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 65.76 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	520.42
LogP ≤ 5	2.24
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-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436286) is N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1C2CCc3ccccc3C21)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is KXESUBBWLJIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-23-22(27-9-10-28(20(29)14-27)16-11-25-26(2)13-16)24-12-19-18-8-7-15-5-3-4-6-17(15)21(18)19;/h3-6,11,13,18-19,21H,7-10,12,14H2,1-2H3,(H,23,24);1H.

What are the key properties of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).