[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone

C26H25ClN2O4 — CID 158936111

IUPAC[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC2(CC1)OCc1cc(-c3ccc4cccnc4c3Cl)ccc1O2
InChIInChI=1S/C26H25ClN2O4/c27-23-20(7-5-17-3-1-11-28-24(17)23)18-6-8-21-19(15-18)16-32-26(33-21)9-12-29(13-10-26)25(30)22-4-2-14-31-22/h1,3,5-8,11,15,22H,2,4,9-10,12-14,16H2
InChIKeyJJQYUBKACFFYJC-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.96
Rot. Bonds2

About [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone

[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone (PubChem CID 158936111) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
PubChem CID158936111
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC2(CC1)OCc1cc(-c3ccc4cccnc4c3Cl)ccc1O2
InChIInChI=1S/C26H25ClN2O4/c27-23-20(7-5-17-3-1-11-28-24(17)23)18-6-8-21-19(15-18)16-32-26(33-21)9-12-29(13-10-26)25(30)22-4-2-14-31-22/h1,3,5-8,11,15,22H,2,4,9-10,12-14,16H2
InChIKeyJJQYUBKACFFYJC-UHFFFAOYSA-N
XLogP4.96
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone (CID 158936111) is [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCC2(CC1)OCc1cc(-c3ccc4cccnc4c3Cl)ccc1O2.
What is the InChIKey of [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone?
The InChIKey is JJQYUBKACFFYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c27-23-20(7-5-17-3-1-11-28-24(17)23)18-6-8-21-19(15-18)16-32-26(33-21)9-12-29(13-10-26)25(30)22-4-2-14-31-22/h1,3,5-8,11,15,22H,2,4,9-10,12-14,16H2.
What are the key properties of [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone?
[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone has a molecular weight of 464.95 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 158936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).