tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate

C26H27N3O4 — CID 134413841

IUPACtert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate
SMILESCn1c2ccc(-c3cc(O)cc4ccccc34)cc2c(=O)n1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)28-14-18(15-28)29-24(31)22-12-17(9-10-23(22)27(29)4)21-13-19(30)11-16-7-5-6-8-20(16)21/h5-13,18,30H,14-15H2,1-4H3
InChIKeyYZUGQXATDXZDJM-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate (PubChem CID 134413841) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate
PubChem CID134413841
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nametert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate
SMILESCn1c2ccc(-c3cc(O)cc4ccccc34)cc2c(=O)n1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)28-14-18(15-28)29-24(31)22-12-17(9-10-23(22)27(29)4)21-13-19(30)11-16-7-5-6-8-20(16)21/h5-13,18,30H,14-15H2,1-4H3
InChIKeyYZUGQXATDXZDJM-UHFFFAOYSA-N
XLogP4.66
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate (CID 134413841) is tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate is Cn1c2ccc(-c3cc(O)cc4ccccc34)cc2c(=O)n1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate?
The InChIKey is YZUGQXATDXZDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2,3)33-25(32)28-14-18(15-28)29-24(31)22-12-17(9-10-23(22)27(29)4)21-13-19(30)11-16-7-5-6-8-20(16)21/h5-13,18,30H,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(3-hydroxynaphthalen-1-yl)-1-methyl-3-oxoindazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 134413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).