diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate

C23H33N3O6 — CID 58252585

IUPACdiethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C23H33N3O6/c1-6-30-19(27)18(20(28)31-7-2)26-17-8-9-23(14-16(17)15-24-26)10-12-25(13-11-23)21(29)32-22(3,4)5/h8-9,15,18H,6-7,10-14H2,1-5H3
InChIKeyPZXJKOSYXUQYAY-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.14
Rot. Bonds5

About diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate

diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate (PubChem CID 58252585) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate
PubChem CID58252585
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namediethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C23H33N3O6/c1-6-30-19(27)18(20(28)31-7-2)26-17-8-9-23(14-16(17)15-24-26)10-12-25(13-11-23)21(29)32-22(3,4)5/h8-9,15,18H,6-7,10-14H2,1-5H3
InChIKeyPZXJKOSYXUQYAY-UHFFFAOYSA-N
XLogP3.14
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate?
The IUPAC name of diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate (CID 58252585) is diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)n1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate?
The InChIKey is PZXJKOSYXUQYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-6-30-19(27)18(20(28)31-7-2)26-17-8-9-23(14-16(17)15-24-26)10-12-25(13-11-23)21(29)32-22(3,4)5/h8-9,15,18H,6-7,10-14H2,1-5H3.
What are the key properties of diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate?
diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate has a molecular weight of 447.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate is sourced from PubChem (CID 58252585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).