2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione

C20H28N4O2 — CID 58935691

IUPAC2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione
SMILESCC(C)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccccc3)c(=O)n21
InChIInChI=1S/C20H28N4O2/c1-15(2)17-8-9-20(10-12-21-13-11-20)24-19(26)22(18(25)23(17)24)14-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3
InChIKeyGEDQGAUEKUZWPC-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.93
Rot. Bonds3

About 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione

2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione (PubChem CID 58935691) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione.

Molecular Properties

Compound Name2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione
PubChem CID58935691
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione
SMILESCC(C)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccccc3)c(=O)n21
InChIInChI=1S/C20H28N4O2/c1-15(2)17-8-9-20(10-12-21-13-11-20)24-19(26)22(18(25)23(17)24)14-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3
InChIKeyGEDQGAUEKUZWPC-UHFFFAOYSA-N
XLogP1.93
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione with MolForge

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Related Compounds

1,4,6-trimethyl-5-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione
CID 650212
1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one
CID 78054678
(8aR)-2-[(4-fluorophenyl)methyl]-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536997
(3R,4aR,7S)-3-phenyl-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
CID 76314327
US20240262804, Example 39
CID 172430234
US20240262804, Example 188
CID 172430329
US20240262804, Example 190
CID 172430331
US20240262804, Example 191
CID 172430332
US20240262804, Example 192
CID 172430333
US20240262804, Example 193
CID 172430334
US20240262804, Example 301
CID 172430427
(8aR)-N-benzyl-2-cyclohexyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75537021

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione?
The IUPAC name of 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione (CID 58935691) is 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione.
What is the SMILES notation for 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione?
The canonical SMILES for 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione is CC(C)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccccc3)c(=O)n21.
What is the InChIKey of 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione?
The InChIKey is GEDQGAUEKUZWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)17-8-9-20(10-12-21-13-11-20)24-19(26)22(18(25)23(17)24)14-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3.
What are the key properties of 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione?
2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione has a molecular weight of 356.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione is sourced from PubChem (CID 58935691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).