3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one

C26H29N3O3 — CID 58199384

IUPAC3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(C)n(-c3ccc4c(c3)COC3(CCN(C5CCC5)CC3)O4)c(=O)c2c1
InChIInChI=1S/C26H29N3O3/c1-17-6-8-23-22(14-17)25(30)29(18(2)27-23)21-7-9-24-19(15-21)16-31-26(32-24)10-12-28(13-11-26)20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3
InChIKeyHZRYXGPBYAIZIM-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.26
Rot. Bonds2

About 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one

3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one (PubChem CID 58199384) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one
PubChem CID58199384
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(C)n(-c3ccc4c(c3)COC3(CCN(C5CCC5)CC3)O4)c(=O)c2c1
InChIInChI=1S/C26H29N3O3/c1-17-6-8-23-22(14-17)25(30)29(18(2)27-23)21-7-9-24-19(15-21)16-31-26(32-24)10-12-28(13-11-26)20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3
InChIKeyHZRYXGPBYAIZIM-UHFFFAOYSA-N
XLogP4.26
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one?
The IUPAC name of 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one (CID 58199384) is 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one.
What is the SMILES notation for 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one?
The canonical SMILES for 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one is Cc1ccc2nc(C)n(-c3ccc4c(c3)COC3(CCN(C5CCC5)CC3)O4)c(=O)c2c1.
What is the InChIKey of 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one?
The InChIKey is HZRYXGPBYAIZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-6-8-23-22(14-17)25(30)29(18(2)27-23)21-7-9-24-19(15-21)16-31-26(32-24)10-12-28(13-11-26)20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3.
What are the key properties of 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one?
3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one is sourced from PubChem (CID 58199384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).