[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone

C20H25N5O3 — CID 128882361

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCCNC2)nn1)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C20H25N5O3/c26-20(16-13-25(23-22-16)14-4-2-8-21-12-14)24-9-3-6-17(24)15-5-1-7-18-19(15)28-11-10-27-18/h1,5,7,13-14,17,21H,2-4,6,8-12H2
InChIKeyJOSDGXXHNMSAFQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.95
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone

[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone (PubChem CID 128882361) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone
PubChem CID128882361
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCCNC2)nn1)N1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C20H25N5O3/c26-20(16-13-25(23-22-16)14-4-2-8-21-12-14)24-9-3-6-17(24)15-5-1-7-18-19(15)28-11-10-27-18/h1,5,7,13-14,17,21H,2-4,6,8-12H2
InChIKeyJOSDGXXHNMSAFQ-UHFFFAOYSA-N
XLogP1.95
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

morpholin-4-yl-(1-piperidin-3-yltriazol-4-yl)methanone
CID 102537912
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CID 95175114
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
1-(1-piperidin-3-yltriazol-4-yl)ethanone
CID 164663675
[1-(azetidin-3-yl)triazol-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 79318877
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
(1-cycloheptyltriazol-4-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42462335
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone (CID 128882361) is [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone is O=C(c1cn(C2CCCNC2)nn1)N1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone?
The InChIKey is JOSDGXXHNMSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-20(16-13-25(23-22-16)14-4-2-8-21-12-14)24-9-3-6-17(24)15-5-1-7-18-19(15)28-11-10-27-18/h1,5,7,13-14,17,21H,2-4,6,8-12H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone?
[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone has a molecular weight of 383.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-piperidin-3-yltriazol-4-yl)methanone is sourced from PubChem (CID 128882361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).