tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate

C18H28N4O3 — CID 67491432

IUPACtert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C18H28N4O3/c1-12(2)22-11-13-10-18(19-15(23)14(13)20-22)6-8-21(9-7-18)16(24)25-17(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,23)
InChIKeyRGVMDDSLHHWGAP-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate

tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate (PubChem CID 67491432) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate
PubChem CID67491432
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C18H28N4O3/c1-12(2)22-11-13-10-18(19-15(23)14(13)20-22)6-8-21(9-7-18)16(24)25-17(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,23)
InChIKeyRGVMDDSLHHWGAP-UHFFFAOYSA-N
XLogP2.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate (CID 67491432) is tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate is CC(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is RGVMDDSLHHWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)22-11-13-10-18(19-15(23)14(13)20-22)6-8-21(9-7-18)16(24)25-17(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,23).
What are the key properties of tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate?
tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-2-propan-2-ylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 67491432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).