[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone

C21H22N4O3 — CID 42937320

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C21H22N4O3/c1-13-16-10-15(12-22-20(16)24(2)23-13)21(26)25-7-3-4-17(25)14-5-6-18-19(11-14)28-9-8-27-18/h5-6,10-12,17H,3-4,7-9H2,1-2H3
InChIKeyQCZHRMBOJCFHKK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds2

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone (PubChem CID 42937320) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone
PubChem CID42937320
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone
SMILESCc1nn(C)c2ncc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C21H22N4O3/c1-13-16-10-15(12-22-20(16)24(2)23-13)21(26)25-7-3-4-17(25)14-5-6-18-19(11-14)28-9-8-27-18/h5-6,10-12,17H,3-4,7-9H2,1-2H3
InChIKeyQCZHRMBOJCFHKK-UHFFFAOYSA-N
XLogP3.03
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-1-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 37331210
(2S)-1-(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61137578
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978320
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 94643423
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18287222
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone (CID 42937320) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone is Cc1nn(C)c2ncc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc12.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone?
The InChIKey is QCZHRMBOJCFHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-16-10-15(12-22-20(16)24(2)23-13)21(26)25-7-3-4-17(25)14-5-6-18-19(11-14)28-9-8-27-18/h5-6,10-12,17H,3-4,7-9H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 42937320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).