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

C31H48N4O4 — CID 158332053

IUPAC3-(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
SMILESCCC(=O)N1CCC(N2CCCC2)CC1.O=C(CCc1ccc2c(c1)OCO2)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H26N2O3.C12H22N2O/c22-19(6-4-15-3-5-17-18(13-15)24-14-23-17)21-11-7-16(8-12-21)20-9-1-2-10-20;1-2-12(15)14-9-5-11(6-10-14)13-7-3-4-8-13/h3,5,13,16H,1-2,4,6-12,14H2;11H,2-10H2,1H3
InChIKeyGQDAEBACTKVGNG-UHFFFAOYSA-N
MW540.75 g/mol
LogP3.92
Rot. Bonds6

About 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

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 (PubChem CID 158332053) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158332053
Molecular FormulaC31H48N4O4
Molecular Weight540.75 g/mol
Exact Mass540.37
IUPAC Name3-(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
SMILESCCC(=O)N1CCC(N2CCCC2)CC1.O=C(CCc1ccc2c(c1)OCO2)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H26N2O3.C12H22N2O/c22-19(6-4-15-3-5-17-18(13-15)24-14-23-17)21-11-7-16(8-12-21)20-9-1-2-10-20;1-2-12(15)14-9-5-11(6-10-14)13-7-3-4-8-13/h3,5,13,16H,1-2,4,6-12,14H2;11H,2-10H2,1H3
InChIKeyGQDAEBACTKVGNG-UHFFFAOYSA-N
XLogP3.92
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
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-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
CID 55956130
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC(N2CCCC2)CC1.O=C(CCc1ccc2c(c1)OCO2)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 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?
The InChIKey is GQDAEBACTKVGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C12H22N2O/c22-19(6-4-15-3-5-17-18(13-15)24-14-23-17)21-11-7-16(8-12-21)20-9-1-2-10-20;1-2-12(15)14-9-5-11(6-10-14)13-7-3-4-8-13/h3,5,13,16H,1-2,4,6-12,14H2;11H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 540.75 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).