3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one

C21H30N2O3 — CID 56746185

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
SMILESCN1CCC2(CCCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C21H30N2O3/c1-22-12-8-21(9-13-22)7-2-11-23(14-10-21)20(24)6-4-17-3-5-18-19(15-17)26-16-25-18/h3,5,15H,2,4,6-14,16H2,1H3
InChIKeyGGTWRPPSENLMAT-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.07
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one (PubChem CID 56746185) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
PubChem CID56746185
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
SMILESCN1CCC2(CCCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C21H30N2O3/c1-22-12-8-21(9-13-22)7-2-11-23(14-10-21)20(24)6-4-17-3-5-18-19(15-17)26-16-25-18/h3,5,15H,2,4,6-14,16H2,1H3
InChIKeyGGTWRPPSENLMAT-UHFFFAOYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77081181
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42191894
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667509

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one (CID 56746185) is 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one is CN1CCC2(CCCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one?
The InChIKey is GGTWRPPSENLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22-12-8-21(9-13-22)7-2-11-23(14-10-21)20(24)6-4-17-3-5-18-19(15-17)26-16-25-18/h3,5,15H,2,4,6-14,16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one has a molecular weight of 358.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one is sourced from PubChem (CID 56746185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).