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

C19H21N3O4S2 — CID 126565661

IUPAC3-[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
SMILESCC[C@H](c1cccc2c1OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C
InChIInChI=1S/C19H21N3O4S2/c1-4-13(12-7-5-8-14-15(12)26-11-25-14)22-16(23)18(2)21(3)17(24)19(22,28-27-18)9-6-10-20/h5,7-8,13H,4,6,9,11H2,1-3H3/t13-,18?,19?/m1/s1
InChIKeyHNUJMRHKSSDNNB-XYJCDUHRSA-N
MW419.53 g/mol
LogP3.28
Rot. Bonds5

About 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

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 (PubChem CID 126565661) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID126565661
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name3-[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
SMILESCC[C@H](c1cccc2c1OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C
InChIInChI=1S/C19H21N3O4S2/c1-4-13(12-7-5-8-14-15(12)26-11-25-14)22-16(23)18(2)21(3)17(24)19(22,28-27-18)9-6-10-20/h5,7-8,13H,4,6,9,11H2,1-3H3/t13-,18?,19?/m1/s1
InChIKeyHNUJMRHKSSDNNB-XYJCDUHRSA-N
XLogP3.28
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](c1cccc2c1OCO2)N1C(=O)C2(C)SSC1(CCC#N)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is HNUJMRHKSSDNNB-XYJCDUHRSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-4-13(12-7-5-8-14-15(12)26-11-25-14)22-16(23)18(2)21(3)17(24)19(22,28-27-18)9-6-10-20/h5,7-8,13H,4,6,9,11H2,1-3H3/t13-,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126565661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).