1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C46H60N4O8S2 — CID 158537723

IUPAC1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C23H30N2O4S/c2*1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2*2,4,14-17H,3,5-13H2,1H3,(H,24,27,30)
InChIKeyHODLCXBRNKDXNW-UHFFFAOYSA-N
MW861.14 g/mol
LogP5.92
Rot. Bonds10

About 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 158537723) has the molecular formula C46H60N4O8S2 and a molecular weight of 861.14 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID158537723
Molecular FormulaC46H60N4O8S2
Molecular Weight861.14 g/mol
Exact Mass860.39
IUPAC Name1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/2C23H30N2O4S/c2*1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2*2,4,14-17H,3,5-13H2,1H3,(H,24,27,30)
InChIKeyHODLCXBRNKDXNW-UHFFFAOYSA-N
XLogP5.92
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.14
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 158537723) is 1-adamantylmethyl 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 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S.CN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is HODLCXBRNKDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N2O4S/c2*1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2*2,4,14-17H,3,5-13H2,1H3,(H,24,27,30).
What are the key properties of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
1-adamantylmethyl 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 861.14 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 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 158537723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).