[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone

C22H21N3O3 — CID 110618204

IUPAC[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCC(c4ccc5c(c4)OCO5)C3)cc2nc1C
InChIInChI=1S/C22H21N3O3/c1-13-14(2)24-19-9-16(3-5-18(19)23-13)22(26)25-8-7-17(11-25)15-4-6-20-21(10-15)28-12-27-20/h3-6,9-10,17H,7-8,11-12H2,1-2H3
InChIKeyKGPVUBVVYJJJCC-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.61
Rot. Bonds2

About [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone

[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone (PubChem CID 110618204) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
PubChem CID110618204
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCC(c4ccc5c(c4)OCO5)C3)cc2nc1C
InChIInChI=1S/C22H21N3O3/c1-13-14(2)24-19-9-16(3-5-18(19)23-13)22(26)25-8-7-17(11-25)15-4-6-20-21(10-15)28-12-27-20/h3-6,9-10,17H,7-8,11-12H2,1-2H3
InChIKeyKGPVUBVVYJJJCC-UHFFFAOYSA-N
XLogP3.61
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578
[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 97139854
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124955424
(3S)-1-(2,3-dimethylquinoxaline-6-carbonyl)piperidine-3-carboxamide
CID 94457790
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone (CID 110618204) is [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCC(c4ccc5c(c4)OCO5)C3)cc2nc1C.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
The InChIKey is KGPVUBVVYJJJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13-14(2)24-19-9-16(3-5-18(19)23-13)22(26)25-8-7-17(11-25)15-4-6-20-21(10-15)28-12-27-20/h3-6,9-10,17H,7-8,11-12H2,1-2H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone?
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone has a molecular weight of 375.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone is sourced from PubChem (CID 110618204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).