(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

C20H19N3O4S2 — CID 123267782

IUPAC(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
SMILES[C-]#[N+][C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1ccc2c(c1)OCO2)N(C1CC1)C3=O
InChIInChI=1S/C20H19N3O4S2/c1-18(21-3)9-20-17(25)22(12-5-6-12)19(2,28-29-20)16(24)23(20)15(18)11-4-7-13-14(8-11)27-10-26-13/h4,7-8,12,15H,5-6,9-10H2,1-2H3/t15?,18-,19-,20-/m0/s1
InChIKeyVCZNCWLADNOGHO-FBOXXWIASA-N
MW429.52 g/mol
LogP3.18
Rot. Bonds2

About (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

(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 (PubChem CID 123267782) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123267782
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(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
SMILES[C-]#[N+][C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1ccc2c(c1)OCO2)N(C1CC1)C3=O
InChIInChI=1S/C20H19N3O4S2/c1-18(21-3)9-20-17(25)22(12-5-6-12)19(2,28-29-20)16(24)23(20)15(18)11-4-7-13-14(8-11)27-10-26-13/h4,7-8,12,15H,5-6,9-10H2,1-2H3/t15?,18-,19-,20-/m0/s1
InChIKeyVCZNCWLADNOGHO-FBOXXWIASA-N
XLogP3.18
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123436316
(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
CID 140771064
(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
S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
CID 156676231
(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
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
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
ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 158045703
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+][C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1ccc2c(c1)OCO2)N(C1CC1)C3=O.
What is the InChIKey of (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?
The InChIKey is VCZNCWLADNOGHO-FBOXXWIASA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-18(21-3)9-20-17(25)22(12-5-6-12)19(2,28-29-20)16(24)23(20)15(18)11-4-7-13-14(8-11)27-10-26-13/h4,7-8,12,15H,5-6,9-10H2,1-2H3/t15?,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).