7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one

C21H28N2O4S — CID 175646399

IUPAC7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCCN1CCC2(CCN(C(=O)CCSc3ccc4c(c3)OCCO4)C2)C1=O
InChIInChI=1S/C21H28N2O4S/c1-2-8-22-9-6-21(20(22)25)7-10-23(15-21)19(24)5-13-28-16-3-4-17-18(14-16)27-12-11-26-17/h3-4,14H,2,5-13,15H2,1H3
InChIKeyOSAYLNUEARJXSG-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.80
Rot. Bonds6

About 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one

7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 175646399) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID175646399
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCCN1CCC2(CCN(C(=O)CCSc3ccc4c(c3)OCCO4)C2)C1=O
InChIInChI=1S/C21H28N2O4S/c1-2-8-22-9-6-21(20(22)25)7-10-23(15-21)19(24)5-13-28-16-3-4-17-18(14-16)27-12-11-26-17/h3-4,14H,2,5-13,15H2,1H3
InChIKeyOSAYLNUEARJXSG-UHFFFAOYSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2-morpholin-4-ylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175642802
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
3-[3-oxo-3-(1-oxo-2-propyl-2,7-diazaspiro[4.4]nonan-7-yl)propyl]-1H-benzimidazol-2-one
CID 175640993
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
7-[2-(2,3-difluorophenyl)acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175646532
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
7-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175645876

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one (CID 175646399) is 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one is CCCN1CCC2(CCN(C(=O)CCSc3ccc4c(c3)OCCO4)C2)C1=O.
What is the InChIKey of 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OSAYLNUEARJXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-2-8-22-9-6-21(20(22)25)7-10-23(15-21)19(24)5-13-28-16-3-4-17-18(14-16)27-12-11-26-17/h3-4,14H,2,5-13,15H2,1H3.
What are the key properties of 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one?
7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 404.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 175646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).