1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone

C25H29N5O3 — CID 124810847

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N5O3/c1-18(19-5-8-21(9-6-19)30-17-26-16-27-30)28(2)15-25(31)29-11-3-4-22(29)20-7-10-23-24(14-20)33-13-12-32-23/h5-10,14,16-18,22H,3-4,11-13,15H2,1-2H3/t18-,22-/m0/s1
InChIKeyWGDYMXAVYKISAG-AVRDEDQJSA-N
MW447.54 g/mol
LogP3.39
Rot. Bonds6

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone (PubChem CID 124810847) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
PubChem CID124810847
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29N5O3/c1-18(19-5-8-21(9-6-19)30-17-26-16-27-30)28(2)15-25(31)29-11-3-4-22(29)20-7-10-23-24(14-20)33-13-12-32-23/h5-10,14,16-18,22H,3-4,11-13,15H2,1-2H3/t18-,22-/m0/s1
InChIKeyWGDYMXAVYKISAG-AVRDEDQJSA-N
XLogP3.39
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone with MolForge

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Related Compounds

2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
1-[(2R)-2-methylmorpholin-4-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 33092839
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 60585344
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 9348938
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2-methyl-1-phenylpropyl)amino]ethanone
CID 78817734
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
CID 47014069
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone (CID 124810847) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
The InChIKey is WGDYMXAVYKISAG-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18(19-5-8-21(9-6-19)30-17-26-16-27-30)28(2)15-25(31)29-11-3-4-22(29)20-7-10-23-24(14-20)33-13-12-32-23/h5-10,14,16-18,22H,3-4,11-13,15H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone has a molecular weight of 447.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone is sourced from PubChem (CID 124810847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).