[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

C22H32N4O3 — CID 134090001

IUPAC[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
SMILESCN1CCC2NNC(C(=O)N3CCCC(C)(Cc4ccc5c(c4)OCO5)C3)C2C1
InChIInChI=1S/C22H32N4O3/c1-22(11-15-4-5-18-19(10-15)29-14-28-18)7-3-8-26(13-22)21(27)20-16-12-25(2)9-6-17(16)23-24-20/h4-5,10,16-17,20,23-24H,3,6-9,11-14H2,1-2H3
InChIKeyZOGVEOWKOFOHOB-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.38
Rot. Bonds3

About [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

[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 (PubChem CID 134090001) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134090001
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[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
SMILESCN1CCC2NNC(C(=O)N3CCCC(C)(Cc4ccc5c(c4)OCO5)C3)C2C1
InChIInChI=1S/C22H32N4O3/c1-22(11-15-4-5-18-19(10-15)29-14-28-18)7-3-8-26(13-22)21(27)20-16-12-25(2)9-6-17(16)23-24-20/h4-5,10,16-17,20,23-24H,3,6-9,11-14H2,1-2H3
InChIKeyZOGVEOWKOFOHOB-UHFFFAOYSA-N
XLogP1.38
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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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]-(3-propylpyrazolidin-4-yl)methanone
CID 134089930
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 134127321
[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]-pyridin-4-ylmethanone
CID 72853989
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
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
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 97141221

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCC2NNC(C(=O)N3CCCC(C)(Cc4ccc5c(c4)OCO5)C3)C2C1.
What is the InChIKey of [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?
The InChIKey is ZOGVEOWKOFOHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(11-15-4-5-18-19(10-15)29-14-28-18)7-3-8-26(13-22)21(27)20-16-12-25(2)9-6-17(16)23-24-20/h4-5,10,16-17,20,23-24H,3,6-9,11-14H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 400.52 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).