(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C24H34N2O4S — CID 18741306

IUPAC(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCCC1CC2CCCC(COC(=O)CC3(C4C=CCC4)C(=O)NC(=S)N(C)C3=O)(C1)C2
InChIInChI=1S/C24H34N2O4S/c1-3-16-11-17-7-6-10-23(12-16,13-17)15-30-19(27)14-24(18-8-4-5-9-18)20(28)25-22(31)26(2)21(24)29/h4,8,16-18H,3,5-7,9-15H2,1-2H3,(H,25,28,31)
InChIKeyWKJRYFOEWVRQIL-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.74
Rot. Bonds6

About (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 18741306) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID18741306
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCCC1CC2CCCC(COC(=O)CC3(C4C=CCC4)C(=O)NC(=S)N(C)C3=O)(C1)C2
InChIInChI=1S/C24H34N2O4S/c1-3-16-11-17-7-6-10-23(12-16,13-17)15-30-19(27)14-24(18-8-4-5-9-18)20(28)25-22(31)26(2)21(24)29/h4,8,16-18H,3,5-7,9-15H2,1-2H3,(H,25,28,31)
InChIKeyWKJRYFOEWVRQIL-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 18741306) is (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CCC1CC2CCCC(COC(=O)CC3(C4C=CCC4)C(=O)NC(=S)N(C)C3=O)(C1)C2.
What is the InChIKey of (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is WKJRYFOEWVRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-3-16-11-17-7-6-10-23(12-16,13-17)15-30-19(27)14-24(18-8-4-5-9-18)20(28)25-22(31)26(2)21(24)29/h4,8,16-18H,3,5-7,9-15H2,1-2H3,(H,25,28,31).
What are the key properties of (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
(3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate has a molecular weight of 446.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 18741306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).