3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C20H28N2O4 — CID 155508758

IUPAC3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CNC(=O)CCO2
InChIInChI=1S/C20H28N2O4/c1-15(10-16-2-3-17-18(11-16)25-14-24-17)12-22-7-5-20(6-8-22)13-21-19(23)4-9-26-20/h2-3,11,15H,4-10,12-14H2,1H3,(H,21,23)
InChIKeySJAUYGJXYNYKBC-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.97
Rot. Bonds4

About 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 155508758) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID155508758
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CNC(=O)CCO2
InChIInChI=1S/C20H28N2O4/c1-15(10-16-2-3-17-18(11-16)25-14-24-17)12-22-7-5-20(6-8-22)13-21-19(23)4-9-26-20/h2-3,11,15H,4-10,12-14H2,1H3,(H,21,23)
InChIKeySJAUYGJXYNYKBC-UHFFFAOYSA-N
XLogP1.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 45206886
8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717496
8-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717497
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25294932
3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154816218
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
CID 45186845

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 155508758) is 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CNC(=O)CCO2.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is SJAUYGJXYNYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15(10-16-2-3-17-18(11-16)25-14-24-17)12-22-7-5-20(6-8-22)13-21-19(23)4-9-26-20/h2-3,11,15H,4-10,12-14H2,1H3,(H,21,23).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 360.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 155508758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).