13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C16H18N2O4 — CID 72833898

IUPAC13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC1=CC2C3C(=O)N(C)C(=O)C3C1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H18N2O4/c1-4-6-5-7-9-11(15(21)17(2)13(9)19)8(6)12-10(7)14(20)18(3)16(12)22/h5,7-12H,4H2,1-3H3
InChIKeyKRKDYHINSWZIAC-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.04
Rot. Bonds1

About 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 72833898) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID72833898
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC1=CC2C3C(=O)N(C)C(=O)C3C1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H18N2O4/c1-4-6-5-7-9-11(15(21)17(2)13(9)19)8(6)12-10(7)14(20)18(3)16(12)22/h5,7-12H,4H2,1-3H3
InChIKeyKRKDYHINSWZIAC-UHFFFAOYSA-N
XLogP0.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 72833898) is 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCC1=CC2C3C(=O)N(C)C(=O)C3C1C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is KRKDYHINSWZIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-6-5-7-9-11(15(21)17(2)13(9)19)8(6)12-10(7)14(20)18(3)16(12)22/h5,7-12H,4H2,1-3H3.
What are the key properties of 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 302.33 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 72833898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).