(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C15H16N2O4 — CID 11380676

IUPAC(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCN1C(=O)[C@@H]2C3C=CC(C)([C@@H]2C1=O)[C@H]1C(=O)N(C)C(=O)[C@@H]31
InChIInChI=1S/C15H16N2O4/c1-15-5-4-6(7-9(15)13(20)16(2)11(7)18)8-10(15)14(21)17(3)12(8)19/h4-10H,1-3H3/t6?,7-,8+,9+,10-,15?
InChIKeyBUWLLWHFXXQMDU-DNYWGPFFSA-N
MW288.30 g/mol
LogP-0.35
Rot. Bonds

About (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 11380676) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID11380676
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCN1C(=O)[C@@H]2C3C=CC(C)([C@@H]2C1=O)[C@H]1C(=O)N(C)C(=O)[C@@H]31
InChIInChI=1S/C15H16N2O4/c1-15-5-4-6(7-9(15)13(20)16(2)11(7)18)8-10(15)14(21)17(3)12(8)19/h4-10H,1-3H3/t6?,7-,8+,9+,10-,15?
InChIKeyBUWLLWHFXXQMDU-DNYWGPFFSA-N
XLogP-0.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 11380676) is (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CN1C(=O)[C@@H]2C3C=CC(C)([C@@H]2C1=O)[C@H]1C(=O)N(C)C(=O)[C@@H]31.
What is the InChIKey of (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is BUWLLWHFXXQMDU-DNYWGPFFSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15-5-4-6(7-9(15)13(20)16(2)11(7)18)8-10(15)14(21)17(3)12(8)19/h4-10H,1-3H3/t6?,7-,8+,9+,10-,15?.
What are the key properties of (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 288.30 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 11380676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).