tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C23H41IN6O2 — CID 109405334

About tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 109405334) has the molecular formula C23H41IN6O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• PubChem CID: 109405334
• Molecular Formula: C23H41IN6O2
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.23
• IUPAC Name: tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C23H40N6O2.HI/c1-8-19-18(20(9-2)28(7)27-19)14-25-21(24-6)26-15-12-16-10-11-17(13-15)29(16)22(30)31-23(3,4)5;/h15-17H,8-14H2,1-7H3,(H2,24,25,26);1H
• InChIKey: BWOKFZLWIKOGOL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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 tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 109405334) is tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The InChIKey is BWOKFZLWIKOGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2.HI/c1-8-19-18(20(9-2)28(7)27-19)14-25-21(24-6)26-15-12-16-10-11-17(13-15)29(16)22(30)31-23(3,4)5;/h15-17H,8-14H2,1-7H3,(H2,24,25,26);1H.

What are the key properties of tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 560.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 109405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).