4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C20H31N3O5S — CID 42823970

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(C)C(=O)N2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N3O5S/c1-5-29(25,26)22-12-9-20(10-13-22)21-15(2)19(24)23(20)11-8-16-6-7-17(27-3)18(14-16)28-4/h6-7,14-15,21H,5,8-13H2,1-4H3
InChIKeyKMYITXQWMCFLLS-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.21
Rot. Bonds7

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 42823970) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID42823970
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(C)C(=O)N2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N3O5S/c1-5-29(25,26)22-12-9-20(10-13-22)21-15(2)19(24)23(20)11-8-16-6-7-17(27-3)18(14-16)28-4/h6-7,14-15,21H,5,8-13H2,1-4H3
InChIKeyKMYITXQWMCFLLS-UHFFFAOYSA-N
XLogP1.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Related Compounds

(2S)-2-[(2R)-butan-2-yl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146184
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507
1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 113074549
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-3a,6-dihydro-3H-indole-2,5-dione
CID 101465772
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675384

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 42823970) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is CCS(=O)(=O)N1CCC2(CC1)NC(C)C(=O)N2CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is KMYITXQWMCFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-5-29(25,26)22-12-9-20(10-13-22)21-15(2)19(24)23(20)11-8-16-6-7-17(27-3)18(14-16)28-4/h6-7,14-15,21H,5,8-13H2,1-4H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?
4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 425.55 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethylsulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42823970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).