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

C26H28N2O3 — CID 58198978

IUPAC4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)c2ccccc2c1=O
InChIInChI=1S/C26H28N2O3/c1-27-16-23(21-7-2-3-8-22(21)25(27)29)18-9-10-24-19(15-18)17-30-26(31-24)11-13-28(14-12-26)20-5-4-6-20/h2-3,7-10,15-16,20H,4-6,11-14,17H2,1H3
InChIKeyMLGFKZXLNZKATJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.46
Rot. Bonds2

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

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one (PubChem CID 58198978) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
PubChem CID58198978
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)c2ccccc2c1=O
InChIInChI=1S/C26H28N2O3/c1-27-16-23(21-7-2-3-8-22(21)25(27)29)18-9-10-24-19(15-18)17-30-26(31-24)11-13-28(14-12-26)20-5-4-6-20/h2-3,7-10,15-16,20H,4-6,11-14,17H2,1H3
InChIKeyMLGFKZXLNZKATJ-UHFFFAOYSA-N
XLogP4.46
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one (CID 58198978) is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one is Cn1cc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)c2ccccc2c1=O.
What is the InChIKey of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one?
The InChIKey is MLGFKZXLNZKATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-27-16-23(21-7-2-3-8-22(21)25(27)29)18-9-10-24-19(15-18)17-30-26(31-24)11-13-28(14-12-26)20-5-4-6-20/h2-3,7-10,15-16,20H,4-6,11-14,17H2,1H3.
What are the key properties of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one?
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one has a molecular weight of 416.52 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 58198978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).