(3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C54H49Br2N9O12S7 — CID 157391138

About (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 157391138) has the molecular formula C54H49Br2N9O12S7 and a molecular weight of 1400.31 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
• PubChem CID: 157391138
• Molecular Formula: C54H49Br2N9O12S7
• Molecular Weight: 1400.31 g/mol
• Exact Mass: 1396.99
• IUPAC Name: (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
• SMILES: CN1C(=O)C23C[C@](C)(C#N)[C@H](c4cccc5c4OCO5)N2C(=O)C1(C)SS3.CN1C(=O)[C@]23C[C@](C)(C#N)[C@H](c4c(Br)ccc5c4OCO5)N2C(=O)C1(C)S3=S=S.CN1C(=O)[C@]23C[C@](C)(C#N)[C@H](c4c(Br)ccc5c4OCO5)N2C(=O)[C@@]1(C)S3=S
• InChI: InChI=1S/C18H16BrN3O4S3.C18H16BrN3O4S2.C18H17N3O4S2/c1-16(7-20)6-18-15(24)21(3)17(2,29(18)28-27)14(23)22(18)13(16)11-9(19)4-5-10-12(11)26-8-25-10;1-16(7-20)6-18-15(24)21(3)17(2,28(18)27)14(23)22(18)13(16)11-9(19)4-5-10-12(11)26-8-25-10;1-16(8-19)7-18-15(23)20(3)17(2,26-27-18)14(22)21(18)13(16)10-5-4-6-11-12(10)25-9-24-11/h4-5,13H,6,8H2,1-3H3;4-5,13H,6,8H2,1-3H3;4-6,13H,7,9H2,1-3H3/t13-,16+,17?,18+,29?;13-,16+,17+,18+,28?;13-,16+,17?,18?/m000/s1
• InChIKey: BMABEBUXVIMEHG-YCFOPABESA-N
• XLogP: 6.41
• TPSA: 248.61 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.31
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?

The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 157391138) is (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?

The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)C23C[C@](C)(C#N)[C@H](c4cccc5c4OCO5)N2C(=O)C1(C)SS3.CN1C(=O)[C@]23C[C@](C)(C#N)[C@H](c4c(Br)ccc5c4OCO5)N2C(=O)C1(C)S3=S=S.CN1C(=O)[C@]23C[C@](C)(C#N)[C@H](c4c(Br)ccc5c4OCO5)N2C(=O)[C@@]1(C)S3=S.

What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?

The InChIKey is BMABEBUXVIMEHG-YCFOPABESA-N. The full InChI is InChI=1S/C18H16BrN3O4S3.C18H16BrN3O4S2.C18H17N3O4S2/c1-16(7-20)6-18-15(24)21(3)17(2,29(18)28-27)14(23)22(18)13(16)11-9(19)4-5-10-12(11)26-8-25-10;1-16(7-20)6-18-15(24)21(3)17(2,28(18)27)14(23)22(18)13(16)11-9(19)4-5-10-12(11)26-8-25-10;1-16(8-19)7-18-15(23)20(3)17(2,26-27-18)14(22)21(18)13(16)10-5-4-6-11-12(10)25-9-24-11/h4-5,13H,6,8H2,1-3H3;4-5,13H,6,8H2,1-3H3;4-6,13H,7,9H2,1-3H3/t13-,16+,17?,18+,29?;13-,16+,17+,18+,28?;13-,16+,17?,18?/m000/s1.

What are the key properties of (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?

(3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 1400.31 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(1,3-benzodioxol-4-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1R,3S,4R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1R,3S,4R,7R)-4-(5-bromo-1,3-benzodioxol-4-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 157391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).