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

C24H43IN6O2 — CID 109405342

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

tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 109405342) has the molecular formula C24H43IN6O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]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-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• PubChem CID: 109405342
• Molecular Formula: C24H43IN6O2
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.25
• IUPAC Name: tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1c(CC)nn(C)c1CC)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C24H42N6O2.HI/c1-8-20-19(21(9-2)29(7)28-20)15-26-22(25-10-3)27-16-13-17-11-12-18(14-16)30(17)23(31)32-24(4,5)6;/h16-18H,8-15H2,1-7H3,(H2,25,26,27);1H
• InChIKey: UBIQCYNUBGGSDI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	4.15
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-ethylcarbamimidoyl]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-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 109405342) is tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]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-ethylcarbamimidoyl]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-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)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-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The InChIKey is UBIQCYNUBGGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2.HI/c1-8-20-19(21(9-2)29(7)28-20)15-26-22(25-10-3)27-16-13-17-11-12-18(14-16)30(17)23(31)32-24(4,5)6;/h16-18H,8-15H2,1-7H3,(H2,25,26,27);1H.

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

tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 574.55 g/mol, XLogP of 4.15, 6 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-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 109405342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).