1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one

C21H29N3O2 — CID 167745307

IUPAC1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)NC(=O)C1c3ccccc3CCN12
InChIInChI=1S/C21H29N3O2/c1-20(2,3)14-17(25)23-12-9-21(10-13-23)22-19(26)18-16-7-5-4-6-15(16)8-11-24(18)21/h4-7,18H,8-14H2,1-3H3,(H,22,26)
InChIKeyAZBIYJXGBLIYGP-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.47
Rot. Bonds1

About 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one

1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one (PubChem CID 167745307) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one
PubChem CID167745307
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)NC(=O)C1c3ccccc3CCN12
InChIInChI=1S/C21H29N3O2/c1-20(2,3)14-17(25)23-12-9-21(10-13-23)22-19(26)18-16-7-5-4-6-15(16)8-11-24(18)21/h4-7,18H,8-14H2,1-3H3,(H,22,26)
InChIKeyAZBIYJXGBLIYGP-UHFFFAOYSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one (CID 167745307) is 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one is CC(C)(C)CC(=O)N1CCC2(CC1)NC(=O)C1c3ccccc3CCN12.
What is the InChIKey of 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one?
The InChIKey is AZBIYJXGBLIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-20(2,3)14-17(25)23-12-9-21(10-13-23)22-19(26)18-16-7-5-4-6-15(16)8-11-24(18)21/h4-7,18H,8-14H2,1-3H3,(H,22,26).
What are the key properties of 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one?
1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one has a molecular weight of 355.48 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one is sourced from PubChem (CID 167745307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).