methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate

C28H30IN5O5 — CID 169094984

About methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate

methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate (PubChem CID 169094984) has the molecular formula C28H30IN5O5 and a molecular weight of 643.48 g/mol. Its IUPAC name is methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate
• PubChem CID: 169094984
• Molecular Formula: C28H30IN5O5
• Molecular Weight: 643.48 g/mol
• Exact Mass: 643.13
• IUPAC Name: methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate
• SMILES: C=Cc1nn(C2CCCCO2)c2cnc(-c3cnn(C)c3OCCCOc3ccc(C(=O)OC)cc3I)cc12
• InChI: InChI=1S/C28H30IN5O5/c1-4-22-19-15-23(30-17-24(19)34(32-22)26-8-5-6-11-38-26)20-16-31-33(2)27(20)39-13-7-12-37-25-10-9-18(14-21(25)29)28(35)36-3/h4,9-10,14-17,26H,1,5-8,11-13H2,2-3H3
• InChIKey: IBXMEKKFDYMUOE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate?

The IUPAC name of methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate (CID 169094984) is methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate.

What is the SMILES notation for methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate?

The canonical SMILES for methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate is C=Cc1nn(C2CCCCO2)c2cnc(-c3cnn(C)c3OCCCOc3ccc(C(=O)OC)cc3I)cc12.

What is the InChIKey of methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate?

The InChIKey is IBXMEKKFDYMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN5O5/c1-4-22-19-15-23(30-17-24(19)34(32-22)26-8-5-6-11-38-26)20-16-31-33(2)27(20)39-13-7-12-37-25-10-9-18(14-21(25)29)28(35)36-3/h4,9-10,14-17,26H,1,5-8,11-13H2,2-3H3.

What are the key properties of methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate?

methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate has a molecular weight of 643.48 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate is sourced from PubChem (CID 169094984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).