(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

C96H95BrN16O22S10 — CID 162059681

IUPAC(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILESCC[C@@]12SS[C@@]3(C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2C1c1cc2c(cc1Br)OCO2)S3=S
InChIInChI=1S/C22H24N4O5S2.C19H19N3O5S2.C19H19N3O4S2.C18H16BrN3O4S2.C18H17N3O4S2/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,33(20)32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,28-27-18)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,28(18)27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;1-16(8-19)7-18-15(23)20(3)17(2,27(18)26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;4-6,13H,7,9H2,1-3H3/t17?,20-,21+,22-,33?;14?,17-,18+,19-,29?;14?,17-,18-,19+;13?,16-,17-,18-,28?;13?,16-,17+,18+,27?/m00101/s1
InChIKeyYZQVNKZYTBWMKR-RFCFXEICSA-N
MW2225.48 g/mol
LogP7.26
Rot. Bonds10

About (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione

(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (PubChem CID 162059681) has the molecular formula C96H95BrN16O22S10 and a molecular weight of 2225.48 g/mol. Its IUPAC name is (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.

Molecular Properties

Compound Name(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
PubChem CID162059681
Molecular FormulaC96H95BrN16O22S10
Molecular Weight2225.48 g/mol
Exact Mass2222.32
IUPAC Name(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
SMILESCC[C@@]12SS[C@@]3(C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2C1c1cc2c(cc1Br)OCO2)S3=S
InChIInChI=1S/C22H24N4O5S2.C19H19N3O5S2.C19H19N3O4S2.C18H16BrN3O4S2.C18H17N3O4S2/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,33(20)32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,28-27-18)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,28(18)27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;1-16(8-19)7-18-15(23)20(3)17(2,27(18)26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;4-6,13H,7,9H2,1-3H3/t17?,20-,21+,22-,33?;14?,17-,18+,19-,29?;14?,17-,18-,19+;13?,16-,17-,18-,28?;13?,16-,17+,18+,27?/m00101/s1
InChIKeyYZQVNKZYTBWMKR-RFCFXEICSA-N
XLogP7.26
TPSA427.62 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds10
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002225.48
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione with MolForge

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Related Compounds

(1S,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
CID 162059680
(1S,3R,4S,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-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;(3S,4S,7R,10S)-4-(1,3-benzodioxol-5-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;(1S,3S,4S,7S)-4-(6-bromo-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 160550622
(3S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551558
(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
(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
(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440179
(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
(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
(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
(3S)-4-(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 126551562
(1S,3S,7S)-4-(3,4-dichlorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 155605967
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The IUPAC name of (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione (CID 162059681) is (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione.
What is the SMILES notation for (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The canonical SMILES for (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is CC[C@@]12SS[C@@]3(C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N3C1=O)C(=O)N2C.CN1C(=O)[C@@]23C[C@@](C#N)(CCO)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@@](C#N)(CN4CCOCC4)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.CN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.[C-]#[N+][C@@]1(C)C[C@]23C(=O)N(C)[C@](C)(C(=O)N2C1c1cc2c(cc1Br)OCO2)S3=S.
What is the InChIKey of (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
The InChIKey is YZQVNKZYTBWMKR-RFCFXEICSA-N. The full InChI is InChI=1S/C22H24N4O5S2.C19H19N3O5S2.C19H19N3O4S2.C18H16BrN3O4S2.C18H17N3O4S2/c1-20-18(27)26-17(14-3-4-15-16(9-14)31-13-30-15)21(11-23,12-25-5-7-29-8-6-25)10-22(26,33(20)32)19(28)24(20)2;1-17-15(24)22-14(11-3-4-12-13(7-11)27-10-26-12)18(9-20,5-6-23)8-19(22,29(17)28)16(25)21(17)2;1-4-18-16(24)22-14(11-5-6-12-13(7-11)26-10-25-12)17(2,9-20)8-19(22,28-27-18)15(23)21(18)3;1-16(20-3)7-18-15(24)21(4)17(2,28(18)27)14(23)22(18)13(16)9-5-11-12(6-10(9)19)26-8-25-11;1-16(8-19)7-18-15(23)20(3)17(2,27(18)26)14(22)21(18)13(16)10-4-5-11-12(6-10)25-9-24-11/h3-4,9,17H,5-8,10,12-13H2,1-2H3;3-4,7,14,23H,5-6,8,10H2,1-2H3;5-7,14H,4,8,10H2,1-3H3;5-6,13H,7-8H2,1-2,4H3;4-6,13H,7,9H2,1-3H3/t17?,20-,21+,22-,33?;14?,17-,18+,19-,29?;14?,17-,18-,19+;13?,16-,17-,18-,28?;13?,16-,17+,18+,27?/m00101/s1.
What are the key properties of (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione?
(1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione has a molecular weight of 2225.48 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S)-4-(1,3-benzodioxol-5-yl)-7,8-dimethyl-3-(morpholin-4-ylmethyl)-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7R)-4-(1,3-benzodioxol-5-yl)-7-ethyl-3,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile;(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethyl)-7,8-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile;(1S,3S,7S)-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;(1S,3S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione is sourced from PubChem (CID 162059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).