3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile

C20H23N3O5S2 — CID 134578652

IUPAC3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile
SMILESCOCCC(c1ccc2c(c1)OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C
InChIInChI=1S/C20H23N3O5S2/c1-19-17(24)23(20(30-29-19,8-4-9-21)18(25)22(19)2)14(7-10-26-3)13-5-6-15-16(11-13)28-12-27-15/h5-6,11,14H,4,7-8,10,12H2,1-3H3
InChIKeyMFRBRKXIWQXCCS-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.90
Rot. Bonds7

About 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile

3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile (PubChem CID 134578652) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile
PubChem CID134578652
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile
SMILESCOCCC(c1ccc2c(c1)OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C
InChIInChI=1S/C20H23N3O5S2/c1-19-17(24)23(20(30-29-19,8-4-9-21)18(25)22(19)2)14(7-10-26-3)13-5-6-15-16(11-13)28-12-27-15/h5-6,11,14H,4,7-8,10,12H2,1-3H3
InChIKeyMFRBRKXIWQXCCS-UHFFFAOYSA-N
XLogP2.90
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile with MolForge

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Related Compounds

3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile
CID 139311208
3-[7-[(1R)-1-(1,3-benzodioxol-4-yl)propyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile
CID 126565661
phenyl [(2S,5S)-1-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-2-(2-cyanoethyl)-4,5-dimethyl-3,6-dioxo-5-(2-phenylacetyl)sulfanylpiperazin-2-yl]sulfanylformate
CID 139310849
2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile
CID 12526671
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile
CID 15520856
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
4-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]butanenitrile
CID 139511855
1-[2-(1,3-benzodioxol-5-yl)acetyl]-9-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162631408

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile?
The IUPAC name of 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile (CID 134578652) is 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile.
What is the SMILES notation for 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile?
The canonical SMILES for 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile is COCCC(c1ccc2c(c1)OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C.
What is the InChIKey of 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile?
The InChIKey is MFRBRKXIWQXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-19-17(24)23(20(30-29-19,8-4-9-21)18(25)22(19)2)14(7-10-26-3)13-5-6-15-16(11-13)28-12-27-15/h5-6,11,14H,4,7-8,10,12H2,1-3H3.
What are the key properties of 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile?
3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile has a molecular weight of 449.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-(1,3-benzodioxol-5-yl)-3-methoxypropyl]-4,5-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile is sourced from PubChem (CID 134578652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).