(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

C20H19N3O4S2 — CID 74220818

IUPAC(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
SMILESC[C@@]1(C#N)C[C@@]23SS[C@](C)(C(=O)N2[C@H]1c1ccc2c(c1)OCO2)N(C1CC1)C3=O
InChIInChI=1S/C20H19N3O4S2/c1-18(9-21)8-20-17(25)22(12-4-5-12)19(2,28-29-20)16(24)23(20)15(18)11-3-6-13-14(7-11)27-10-26-13/h3,6-7,12,15H,4-5,8,10H2,1-2H3/t15-,18-,19+,20-/m0/s1
InChIKeyHOGOESIWCUZXOY-QLIIJSOBSA-N
MW429.52 g/mol
LogP3.03
Rot. Bonds2

About (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

(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 (PubChem CID 74220818) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID74220818
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(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
SMILESC[C@@]1(C#N)C[C@@]23SS[C@](C)(C(=O)N2[C@H]1c1ccc2c(c1)OCO2)N(C1CC1)C3=O
InChIInChI=1S/C20H19N3O4S2/c1-18(9-21)8-20-17(25)22(12-4-5-12)19(2,28-29-20)16(24)23(20)15(18)11-3-6-13-14(7-11)27-10-26-13/h3,6-7,12,15H,4-5,8,10H2,1-2H3/t15-,18-,19+,20-/m0/s1
InChIKeyHOGOESIWCUZXOY-QLIIJSOBSA-N
XLogP3.03
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,3S,7S)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3-isocyano-3,7-dimethyl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione
CID 123267782
(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,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
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565648
(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
(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
(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
(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
(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
(1R,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440171
(1R,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440164

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(C#N)C[C@@]23SS[C@](C)(C(=O)N2[C@H]1c1ccc2c(c1)OCO2)N(C1CC1)C3=O.
What is the InChIKey of (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?
The InChIKey is HOGOESIWCUZXOY-QLIIJSOBSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-18(9-21)8-20-17(25)22(12-4-5-12)19(2,28-29-20)16(24)23(20)15(18)11-3-6-13-14(7-11)27-10-26-13/h3,6-7,12,15H,4-5,8,10H2,1-2H3/t15-,18-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 74220818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).