diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate

C18H25N3O4 — CID 118198503

IUPACdiethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCNCC1)C2
InChIInChI=1S/C18H25N3O4/c1-3-24-16(22)15(17(23)25-4-2)21-14-5-6-18(7-9-19-10-8-18)11-13(14)12-20-21/h5-6,12,15,19H,3-4,7-11H2,1-2H3
InChIKeyJTMGTDCDULXAQD-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.49
Rot. Bonds5

About diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate

diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate (PubChem CID 118198503) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate
PubChem CID118198503
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namediethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCNCC1)C2
InChIInChI=1S/C18H25N3O4/c1-3-24-16(22)15(17(23)25-4-2)21-14-5-6-18(7-9-19-10-8-18)11-13(14)12-20-21/h5-6,12,15,19H,3-4,7-11H2,1-2H3
InChIKeyJTMGTDCDULXAQD-UHFFFAOYSA-N
XLogP1.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate?
The IUPAC name of diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate (CID 118198503) is diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate?
The canonical SMILES for diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate is CCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCNCC1)C2.
What is the InChIKey of diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate?
The InChIKey is JTMGTDCDULXAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-24-16(22)15(17(23)25-4-2)21-14-5-6-18(7-9-19-10-8-18)11-13(14)12-20-21/h5-6,12,15,19H,3-4,7-11H2,1-2H3.
What are the key properties of diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate?
diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate has a molecular weight of 347.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate is sourced from PubChem (CID 118198503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).