1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone

C25H26N2O3 — CID 25369883

IUPAC1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
SMILESCc1nc2ccccc2c(C)c1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O3/c1-16-19-6-3-4-7-21(19)26-17(2)20(16)15-25(28)27-11-5-8-22(27)18-9-10-23-24(14-18)30-13-12-29-23/h3-4,6-7,9-10,14,22H,5,8,11-13,15H2,1-2H3/t22-/m1/s1
InChIKeyQCLUWSMHJWPYFB-JOCHJYFZSA-N
MW402.49 g/mol
LogP4.53
Rot. Bonds3

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone (PubChem CID 25369883) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
PubChem CID25369883
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
SMILESCc1nc2ccccc2c(C)c1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O3/c1-16-19-6-3-4-7-21(19)26-17(2)20(16)15-25(28)27-11-5-8-22(27)18-9-10-23-24(14-18)30-13-12-29-23/h3-4,6-7,9-10,14,22H,5,8,11-13,15H2,1-2H3/t22-/m1/s1
InChIKeyQCLUWSMHJWPYFB-JOCHJYFZSA-N
XLogP4.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 95581661
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 41105090
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
CID 41188730
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 40798055
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone (CID 25369883) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone is Cc1nc2ccccc2c(C)c1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone?
The InChIKey is QCLUWSMHJWPYFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-19-6-3-4-7-21(19)26-17(2)20(16)15-25(28)27-11-5-8-22(27)18-9-10-23-24(14-18)30-13-12-29-23/h3-4,6-7,9-10,14,22H,5,8,11-13,15H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone?
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone has a molecular weight of 402.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone is sourced from PubChem (CID 25369883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).