methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate

C31H42ClIN7O3P — CID 166543273

About methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate

methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate (PubChem CID 166543273) has the molecular formula C31H42ClIN7O3P and a molecular weight of 754.05 g/mol. Its IUPAC name is methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
• PubChem CID: 166543273
• Molecular Formula: C31H42ClIN7O3P
• Molecular Weight: 754.05 g/mol
• Exact Mass: 753.18
• IUPAC Name: methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
• SMILES: [H]/N=C/c1c(NPI)cc(C)c(Cl)c1-c1c(N2CCN(C(C)(C)C(=O)OC)CC23CCC3)nn(C2CC3(C2)CN(C=O)C3)c1C
• InChI: InChI=1S/C31H42ClIN7O3P/c1-19-11-23(36-44-33)22(14-34)25(26(19)32)24-20(2)40(21-12-30(13-21)15-37(16-30)18-41)35-27(24)39-10-9-38(17-31(39)7-6-8-31)29(3,4)28(42)43-5/h11,14,18,21,34,36,44H,6-10,12-13,15-17H2,1-5H3/b34-14+
• InChIKey: TXGKSBJREFVNBT-HBHSWBPBSA-N
• XLogP: 5.96
• TPSA: 106.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate (CID 166543273) is methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate is [H]/N=C/c1c(NPI)cc(C)c(Cl)c1-c1c(N2CCN(C(C)(C)C(=O)OC)CC23CCC3)nn(C2CC3(C2)CN(C=O)C3)c1C.

What is the InChIKey of methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate?

The InChIKey is TXGKSBJREFVNBT-HBHSWBPBSA-N. The full InChI is InChI=1S/C31H42ClIN7O3P/c1-19-11-23(36-44-33)22(14-34)25(26(19)32)24-20(2)40(21-12-30(13-21)15-37(16-30)18-41)35-27(24)39-10-9-38(17-31(39)7-6-8-31)29(3,4)28(42)43-5/h11,14,18,21,34,36,44H,6-10,12-13,15-17H2,1-5H3/b34-14+.

What are the key properties of methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate?

methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate has a molecular weight of 754.05 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate is sourced from PubChem (CID 166543273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).