4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C22H20N4O3 — CID 134413572

IUPAC4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C22H20N4O3/c1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18/h3-8,14,27H,1,9-11H2,2H3,(H,23,24)
InChIKeyPUZBMMHMMYMGLJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.60
Rot. Bonds3

About 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413572) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413572
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C22H20N4O3/c1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18/h3-8,14,27H,1,9-11H2,2H3,(H,23,24)
InChIKeyPUZBMMHMMYMGLJ-UHFFFAOYSA-N
XLogP2.60
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413572) is 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is PUZBMMHMMYMGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18/h3-8,14,27H,1,9-11H2,2H3,(H,23,24).
What are the key properties of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 388.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).