(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C18H19N3O2S2 — CID 163657635

IUPAC(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCc1ccc([C@@H]2N3C(=O)C4(C)SSC3(C[C@]2(C)C#N)C(=O)N4C)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11-5-7-12(8-6-11)13-16(2,10-19)9-18-15(23)20(4)17(3,24-25-18)14(22)21(13)18/h5-8,13H,9H2,1-4H3/t13-,16+,17?,18?/m0/s1
InChIKeyIRQGEHFQVDVNEG-WGEBEKNLSA-N
MW373.50 g/mol
LogP3.08
Rot. Bonds1

About (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 163657635) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID163657635
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCc1ccc([C@@H]2N3C(=O)C4(C)SSC3(C[C@]2(C)C#N)C(=O)N4C)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11-5-7-12(8-6-11)13-16(2,10-19)9-18-15(23)20(4)17(3,24-25-18)14(22)21(13)18/h5-8,13H,9H2,1-4H3/t13-,16+,17?,18?/m0/s1
InChIKeyIRQGEHFQVDVNEG-WGEBEKNLSA-N
XLogP3.08
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S,7S)-4-(3,4-dimethylphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 159893369
(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565466
(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
(1S,3S,4S,7S)-4-(2,2-difluoro-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 134578609
(1S,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 74220818
(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 118440156
(1S,3R,4R,7R)-4-(1,3-benzodioxol-5-yl)-3,11-dimethyl-6,10-dioxo-7-prop-1-en-2-yl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 155088251
(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 134578564
(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 154999586
3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 150175839
(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616466
(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 118440184

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 163657635) is (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is Cc1ccc([C@@H]2N3C(=O)C4(C)SSC3(C[C@]2(C)C#N)C(=O)N4C)cc1.
What is the InChIKey of (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is IRQGEHFQVDVNEG-WGEBEKNLSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-5-7-12(8-6-11)13-16(2,10-19)9-18-15(23)20(4)17(3,24-25-18)14(22)21(13)18/h5-8,13H,9H2,1-4H3/t13-,16+,17?,18?/m0/s1.
What are the key properties of (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 373.50 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 163657635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).