1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one

C23H27N5O2 — CID 52933949

IUPAC1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIInChI=1S/C23H27N5O2/c1-22(2,3)28-20-17(14-25-28)11-23(12-19(20)29)6-8-27(9-7-23)21(30)15-4-5-18-16(10-15)13-24-26-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,26)
InChIKeyFHBBPFODBREWBF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.57
Rot. Bonds1

About 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one

1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one (PubChem CID 52933949) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
PubChem CID52933949
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIInChI=1S/C23H27N5O2/c1-22(2,3)28-20-17(14-25-28)11-23(12-19(20)29)6-8-27(9-7-23)21(30)15-4-5-18-16(10-15)13-24-26-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,26)
InChIKeyFHBBPFODBREWBF-UHFFFAOYSA-N
XLogP3.57
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one?
The IUPAC name of 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one (CID 52933949) is 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one?
The canonical SMILES for 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one is CC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2.
What is the InChIKey of 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one?
The InChIKey is FHBBPFODBREWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-22(2,3)28-20-17(14-25-28)11-23(12-19(20)29)6-8-27(9-7-23)21(30)15-4-5-18-16(10-15)13-24-26-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,26).
What are the key properties of 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one?
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one has a molecular weight of 405.50 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 52933949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).