4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C46H38N6O7 — CID 142320822

About 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 142320822) has the molecular formula C46H38N6O7 and a molecular weight of 786.85 g/mol. Its IUPAC name is 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 142320822
• Molecular Formula: C46H38N6O7
• Molecular Weight: 786.85 g/mol
• Exact Mass: 786.28
• IUPAC Name: 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(N2Cc3c(O)cc(-c4cc(O)cc5ccc(Oc6cc(-c7c(C)ccc8[nH]ncc78)cc7c6CN(C6CN(C(=O)C=C)C6)C7=O)cc45)cc3C2=O)C1
• InChI: InChI=1S/C46H38N6O7/c1-4-42(55)49-18-28(19-49)51-22-37-34(45(51)57)11-26(13-40(37)54)32-15-30(53)10-25-7-8-31(16-33(25)32)59-41-14-27(44-24(3)6-9-39-36(44)17-47-48-39)12-35-38(41)23-52(46(35)58)29-20-50(21-29)43(56)5-2/h4-17,28-29,53-54H,1-2,18-23H2,3H3,(H,47,48)
• InChIKey: XLZSVIFNIUTQFY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 159.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.85
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 142320822) is 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(O)cc(-c4cc(O)cc5ccc(Oc6cc(-c7c(C)ccc8[nH]ncc78)cc7c6CN(C6CN(C(=O)C=C)C6)C7=O)cc45)cc3C2=O)C1.

What is the InChIKey of 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The InChIKey is XLZSVIFNIUTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O7/c1-4-42(55)49-18-28(19-49)51-22-37-34(45(51)57)11-26(13-40(37)54)32-15-30(53)10-25-7-8-31(16-33(25)32)59-41-14-27(44-24(3)6-9-39-36(44)17-47-48-39)12-35-38(41)23-52(46(35)58)29-20-50(21-29)43(56)5-2/h4-17,28-29,53-54H,1-2,18-23H2,3H3,(H,47,48).

What are the key properties of 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 786.85 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 142320822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).