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

C20H25N5O3 — CID 119773292

IUPAC[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2ccc3c(c2)OCO3)nnn1C1CCNCC1
InChIInChI=1S/C20H25N5O3/c1-13-19(22-23-25(13)15-6-8-21-9-7-15)20(26)24-10-2-3-16(24)14-4-5-17-18(11-14)28-12-27-17/h4-5,11,15-16,21H,2-3,6-10,12H2,1H3
InChIKeyNWVFDJOVGGROAU-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.22
Rot. Bonds3

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

[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119773292) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119773292
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC2c2ccc3c(c2)OCO3)nnn1C1CCNCC1
InChIInChI=1S/C20H25N5O3/c1-13-19(22-23-25(13)15-6-8-21-9-7-15)20(26)24-10-2-3-16(24)14-4-5-17-18(11-14)28-12-27-17/h4-5,11,15-16,21H,2-3,6-10,12H2,1H3
InChIKeyNWVFDJOVGGROAU-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-methyl-1-piperidin-4-yltriazol-4-yl)-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 124701146
[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124693006
[2-(1H-indol-2-yl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119776619
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119693374
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 119767292
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119684778
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 119721741
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(3-phenylthiomorpholin-4-yl)methanone;hydrochloride
CID 119708916
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119748666
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697618

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 119773292) is [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCCC2c2ccc3c(c2)OCO3)nnn1C1CCNCC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is NWVFDJOVGGROAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-19(22-23-25(13)15-6-8-21-9-7-15)20(26)24-10-2-3-16(24)14-4-5-17-18(11-14)28-12-27-17/h4-5,11,15-16,21H,2-3,6-10,12H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 383.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119773292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).