1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H23IN6O2 — CID 167180096

About 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167180096) has the molecular formula C23H23IN6O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167180096
• Molecular Formula: C23H23IN6O2
• Molecular Weight: 542.38 g/mol
• Exact Mass: 542.09
• IUPAC Name: 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccccc(Oc3c(C)ccc4[nH]ncc34)c(I)ncn2)CC1
• InChI: InChI=1S/C23H23IN6O2/c1-3-21(31)30-12-10-29(11-13-30)20-7-5-4-6-19(23(24)26-15-25-20)32-22-16(2)8-9-18-17(22)14-27-28-18/h3-9,14-15H,1,10-13H2,2H3,(H,27,28)/b5-4+,6-4+,7-5-,19-6+,20-7+,23-19+,25-15+,25-20+,26-15+,26-23+
• InChIKey: PAJILWABMQUQJV-FJDDIAMZSA-N
• XLogP: 4.02
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167180096) is 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccccc(Oc3c(C)ccc4[nH]ncc34)c(I)ncn2)CC1.

What is the InChIKey of 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PAJILWABMQUQJV-FJDDIAMZSA-N. The full InChI is InChI=1S/C23H23IN6O2/c1-3-21(31)30-12-10-29(11-13-30)20-7-5-4-6-19(23(24)26-15-25-20)32-22-16(2)8-9-18-17(22)14-27-28-18/h3-9,14-15H,1,10-13H2,2H3,(H,27,28)/b5-4+,6-4+,7-5-,19-6+,20-7+,23-19+,25-15+,25-20+,26-15+,26-23+.

What are the key properties of 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 542.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-iodo-9-[(5-methyl-1H-indazol-4-yl)oxy]-1,3-diazecin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167180096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).