5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one

C26H25N3O3 — CID 134413093

IUPAC5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one
SMILESC=CC(=O)N1CCC(n2c3ccc(-c4cc(O)cc5ccccc45)cc3c(=O)n2C)CC1
InChIInChI=1S/C26H25N3O3/c1-3-25(31)28-12-10-19(11-13-28)29-24-9-8-18(15-23(24)26(32)27(29)2)22-16-20(30)14-17-6-4-5-7-21(17)22/h3-9,14-16,19,30H,1,10-13H2,2H3
InChIKeyFJPUQGKQSOAUBG-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.22
Rot. Bonds3

About 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one

5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one (PubChem CID 134413093) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one.

Molecular Properties

Compound Name5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one
PubChem CID134413093
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one
SMILESC=CC(=O)N1CCC(n2c3ccc(-c4cc(O)cc5ccccc45)cc3c(=O)n2C)CC1
InChIInChI=1S/C26H25N3O3/c1-3-25(31)28-12-10-19(11-13-28)29-24-9-8-18(15-23(24)26(32)27(29)2)22-16-20(30)14-17-6-4-5-7-21(17)22/h3-9,14-16,19,30H,1,10-13H2,2H3
InChIKeyFJPUQGKQSOAUBG-UHFFFAOYSA-N
XLogP4.22
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one?
The IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one (CID 134413093) is 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one.
What is the SMILES notation for 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one?
The canonical SMILES for 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one is C=CC(=O)N1CCC(n2c3ccc(-c4cc(O)cc5ccccc45)cc3c(=O)n2C)CC1.
What is the InChIKey of 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one?
The InChIKey is FJPUQGKQSOAUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-25(31)28-12-10-19(11-13-28)29-24-9-8-18(15-23(24)26(32)27(29)2)22-16-20(30)14-17-6-4-5-7-21(17)22/h3-9,14-16,19,30H,1,10-13H2,2H3.
What are the key properties of 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one?
5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one has a molecular weight of 427.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxynaphthalen-1-yl)-2-methyl-1-(1-prop-2-enoylpiperidin-4-yl)indazol-3-one is sourced from PubChem (CID 134413093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).