(3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile

C24H23N3O4S2 — CID 134578623

About (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile

(3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile (PubChem CID 134578623) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile.

Molecular Properties

• Compound Name: (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile
• PubChem CID: 134578623
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile
• SMILES: CN1C(=O)CN2C(=O)[C@@]1(Cc1ccccc1)SSC[C@](C)(C#N)C2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O4S2/c1-23(13-25)14-32-33-24(11-16-6-4-3-5-7-16)22(29)27(12-20(28)26(24)2)21(23)17-8-9-18-19(10-17)31-15-30-18/h3-10,21H,11-12,14-15H2,1-2H3/t21?,23-,24+/m0/s1
• InChIKey: SQOZDWJMOCQLEM-RPFBHVFUSA-N
• XLogP: 3.62
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile?

The IUPAC name of (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile (CID 134578623) is (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile.

What is the SMILES notation for (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile?

The canonical SMILES for (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile is CN1C(=O)CN2C(=O)[C@@]1(Cc1ccccc1)SSC[C@](C)(C#N)C2c1ccc2c(c1)OCO2.

What is the InChIKey of (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile?

The InChIKey is SQOZDWJMOCQLEM-RPFBHVFUSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-23(13-25)14-32-33-24(11-16-6-4-3-5-7-16)22(29)27(12-20(28)26(24)2)21(23)17-8-9-18-19(10-17)31-15-30-18/h3-10,21H,11-12,14-15H2,1-2H3/t21?,23-,24+/m0/s1.

What are the key properties of (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile?

(3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-2-(1,3-benzodioxol-5-yl)-7-benzyl-3,8-dimethyl-9,11-dioxo-5,6-dithia-1,8-diazabicyclo[5.3.1]undecane-3-carbonitrile is sourced from PubChem (CID 134578623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).