2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile

C22H23N5O2S — CID 23726435

IUPAC2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile
SMILESCN1C(=O)C(C(c2cc3c4c(c2)CCCN4CCC3)C(C#N)C#N)C(=O)N(C)C1=S
InChIInChI=1S/C22H23N5O2S/c1-25-20(28)18(21(29)26(2)22(25)30)17(16(11-23)12-24)15-9-13-5-3-7-27-8-4-6-14(10-15)19(13)27/h9-10,16-18H,3-8H2,1-2H3
InChIKeyHHHZUJZGIKJMKH-UHFFFAOYSA-N
MW421.53 g/mol
LogP1.96
Rot. Bonds3

About 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile

2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile (PubChem CID 23726435) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile
PubChem CID23726435
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile
SMILESCN1C(=O)C(C(c2cc3c4c(c2)CCCN4CCC3)C(C#N)C#N)C(=O)N(C)C1=S
InChIInChI=1S/C22H23N5O2S/c1-25-20(28)18(21(29)26(2)22(25)30)17(16(11-23)12-24)15-9-13-5-3-7-27-8-4-6-14(10-15)19(13)27/h9-10,16-18H,3-8H2,1-2H3
InChIKeyHHHZUJZGIKJMKH-UHFFFAOYSA-N
XLogP1.96
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanenitrile
CID 116993482
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
CID 10358831
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
CID 139475690
2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
CID 100943816
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442

Frequently Asked Questions

What is the IUPAC name of 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile?
The IUPAC name of 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile (CID 23726435) is 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile is CN1C(=O)C(C(c2cc3c4c(c2)CCCN4CCC3)C(C#N)C#N)C(=O)N(C)C1=S.
What is the InChIKey of 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile?
The InChIKey is HHHZUJZGIKJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-25-20(28)18(21(29)26(2)22(25)30)17(16(11-23)12-24)15-9-13-5-3-7-27-8-4-6-14(10-15)19(13)27/h9-10,16-18H,3-8H2,1-2H3.
What are the key properties of 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile?
2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile has a molecular weight of 421.53 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]propanedinitrile is sourced from PubChem (CID 23726435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).