9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H24N2O5 — CID 77081181

IUPAC9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)OCC1=O
InChIInChI=1S/C19H24N2O5/c1-20-12-19(26-11-18(20)23)6-8-21(9-7-19)17(22)5-3-14-2-4-15-16(10-14)25-13-24-15/h2,4,10H,3,5-9,11-13H2,1H3
InChIKeyJOQNWJTVUDCKKI-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.20
Rot. Bonds3

About 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 77081181) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID77081181
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)OCC1=O
InChIInChI=1S/C19H24N2O5/c1-20-12-19(26-11-18(20)23)6-8-21(9-7-19)17(22)5-3-14-2-4-15-16(10-14)25-13-24-15/h2,4,10H,3,5-9,11-13H2,1H3
InChIKeyJOQNWJTVUDCKKI-UHFFFAOYSA-N
XLogP1.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667509
4-methyl-9-(5-pyridin-3-ylpentanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138382256
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
4-phenyl-9-(3-phenylpropanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986038
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 77081181) is 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)OCC1=O.
What is the InChIKey of 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JOQNWJTVUDCKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-20-12-19(26-11-18(20)23)6-8-21(9-7-19)17(22)5-3-14-2-4-15-16(10-14)25-13-24-15/h2,4,10H,3,5-9,11-13H2,1H3.
What are the key properties of 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.41 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 77081181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).