[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone

C20H22N2O3 — CID 72853989

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C20H22N2O3/c1-20(12-15-3-4-17-18(11-15)25-14-24-17)7-2-10-22(13-20)19(23)16-5-8-21-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3
InChIKeyWVJWPDIRGZXNSC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.30
Rot. Bonds3

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 72853989) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID72853989
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C20H22N2O3/c1-20(12-15-3-4-17-18(11-15)25-14-24-17)7-2-10-22(13-20)19(23)16-5-8-21-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3
InChIKeyWVJWPDIRGZXNSC-UHFFFAOYSA-N
XLogP3.30
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
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]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[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]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
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]-(1-phenyltriazol-4-yl)methanone
CID 72856102
[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507
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]-pyridin-4-ylmethanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone (CID 72853989) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccncc2)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is WVJWPDIRGZXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(12-15-3-4-17-18(11-15)25-14-24-17)7-2-10-22(13-20)19(23)16-5-8-21-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 3.30, 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-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72853989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).