1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C20H26N2O4 — CID 72879323

IUPAC1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)C(=O)N2CCCC2)C1
InChIInChI=1S/C20H26N2O4/c1-20(12-15-5-6-16-17(11-15)26-14-25-16)7-4-10-22(13-20)19(24)18(23)21-8-2-3-9-21/h5-6,11H,2-4,7-10,12-14H2,1H3
InChIKeyIKYZTSWWBUNYCB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.21
Rot. Bonds2

About 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 72879323) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID72879323
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)C(=O)N2CCCC2)C1
InChIInChI=1S/C20H26N2O4/c1-20(12-15-5-6-16-17(11-15)26-14-25-16)7-4-10-22(13-20)19(24)18(23)21-8-2-3-9-21/h5-6,11H,2-4,7-10,12-14H2,1H3
InChIKeyIKYZTSWWBUNYCB-UHFFFAOYSA-N
XLogP2.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 97119225
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 97268784
5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 72909978
1-[2-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 97268783
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 97141221
5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97142426

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 72879323) is 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is IKYZTSWWBUNYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(12-15-5-6-16-17(11-15)26-14-25-16)7-4-10-22(13-20)19(24)18(23)21-8-2-3-9-21/h5-6,11H,2-4,7-10,12-14H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 358.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 72879323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).