(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

C20H19N3O4S2 — CID 155088251

IUPAC(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
SMILESC=C(C)[C@@]12SS[C@@]3(C[C@@](C)(C#N)[C@@H](c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C
InChIInChI=1S/C20H19N3O4S2/c1-11(2)20-17(25)23-15(12-5-6-13-14(7-12)27-10-26-13)18(3,9-21)8-19(23,28-29-20)16(24)22(20)4/h5-7,15H,1,8,10H2,2-4H3/t15-,18+,19+,20-/m1/s1
InChIKeyFOOJJEUEKJOUGQ-XFWGSAIBSA-N
MW429.52 g/mol
LogP3.05
Rot. Bonds2

About (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

(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 (PubChem CID 155088251) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155088251
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(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
SMILESC=C(C)[C@@]12SS[C@@]3(C[C@@](C)(C#N)[C@@H](c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C
InChIInChI=1S/C20H19N3O4S2/c1-11(2)20-17(25)23-15(12-5-6-13-14(7-12)27-10-26-13)18(3,9-21)8-19(23,28-29-20)16(24)22(20)4/h5-7,15H,1,8,10H2,2-4H3/t15-,18+,19+,20-/m1/s1
InChIKeyFOOJJEUEKJOUGQ-XFWGSAIBSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@]12SS[C@@]3(C[C@@](C)(C#N)[C@@H](c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C.
What is the InChIKey of (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?
The InChIKey is FOOJJEUEKJOUGQ-XFWGSAIBSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-11(2)20-17(25)23-15(12-5-6-13-14(7-12)27-10-26-13)18(3,9-21)8-19(23,28-29-20)16(24)22(20)4/h5-7,15H,1,8,10H2,2-4H3/t15-,18+,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).