cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone

C21H27NO3 — CID 51324675

IUPACcyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCC1)OCCO3
InChIInChI=1S/C21H27NO3/c1-14-16-11-18-19(25-10-9-24-18)12-17(16)21(7-2-3-8-21)13-22(14)20(23)15-5-4-6-15/h11-12,14-15H,2-10,13H2,1H3
InChIKeyORQNBVXIAZQXFW-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.97
Rot. Bonds1

About cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone

cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone (PubChem CID 51324675) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone.

Molecular Properties

Compound Namecyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
PubChem CID51324675
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namecyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCC1)OCCO3
InChIInChI=1S/C21H27NO3/c1-14-16-11-18-19(25-10-9-24-18)12-17(16)21(7-2-3-8-21)13-22(14)20(23)15-5-4-6-15/h11-12,14-15H,2-10,13H2,1H3
InChIKeyORQNBVXIAZQXFW-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The IUPAC name of cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone (CID 51324675) is cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone.
What is the SMILES notation for cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The canonical SMILES for cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCC1)OCCO3.
What is the InChIKey of cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The InChIKey is ORQNBVXIAZQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-16-11-18-19(25-10-9-24-18)12-17(16)21(7-2-3-8-21)13-22(14)20(23)15-5-4-6-15/h11-12,14-15H,2-10,13H2,1H3.
What are the key properties of cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone has a molecular weight of 341.45 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone is sourced from PubChem (CID 51324675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).