[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone

C21H31N3O3 — CID 134089930

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone
SMILESCCCC1NNCC1C(=O)N1CCCC(C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H31N3O3/c1-3-5-17-16(12-22-23-17)20(25)24-9-4-8-21(2,13-24)11-15-6-7-18-19(10-15)27-14-26-18/h6-7,10,16-17,22-23H,3-5,8-9,11-14H2,1-2H3
InChIKeyNMLHWNNZAHBVTP-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.48
Rot. Bonds5

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone (PubChem CID 134089930) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone
PubChem CID134089930
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone
SMILESCCCC1NNCC1C(=O)N1CCCC(C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H31N3O3/c1-3-5-17-16(12-22-23-17)20(25)24-9-4-8-21(2,13-24)11-15-6-7-18-19(10-15)27-14-26-18/h6-7,10,16-17,22-23H,3-5,8-9,11-14H2,1-2H3
InChIKeyNMLHWNNZAHBVTP-UHFFFAOYSA-N
XLogP2.48
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 134090001
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[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]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 72909978
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 97119225
[(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
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone (CID 134089930) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone is CCCC1NNCC1C(=O)N1CCCC(C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone?
The InChIKey is NMLHWNNZAHBVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-5-17-16(12-22-23-17)20(25)24-9-4-8-21(2,13-24)11-15-6-7-18-19(10-15)27-14-26-18/h6-7,10,16-17,22-23H,3-5,8-9,11-14H2,1-2H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone has a molecular weight of 373.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(3-propylpyrazolidin-4-yl)methanone is sourced from PubChem (CID 134089930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).