4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C18H22N2O4 — CID 71130648

IUPAC4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(CC)N1C(=O)C2C3C=CC(C4C(=O)NC(=O)C34)C2C1=O
InChIInChI=1S/C18H22N2O4/c1-4-18(3,5-2)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19-15(11)22/h6-13H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyYRPSFQAVZVFIGE-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.87
Rot. Bonds3

About 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 71130648) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID71130648
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCC(C)(CC)N1C(=O)C2C3C=CC(C4C(=O)NC(=O)C34)C2C1=O
InChIInChI=1S/C18H22N2O4/c1-4-18(3,5-2)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19-15(11)22/h6-13H,4-5H2,1-3H3,(H,19,21,22)
InChIKeyYRPSFQAVZVFIGE-UHFFFAOYSA-N
XLogP0.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone 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 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 71130648) is 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCC(C)(CC)N1C(=O)C2C3C=CC(C4C(=O)NC(=O)C34)C2C1=O.
What is the InChIKey of 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is YRPSFQAVZVFIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-18(3,5-2)20-16(23)12-8-6-7-9(13(12)17(20)24)11-10(8)14(21)19-15(11)22/h6-13H,4-5H2,1-3H3,(H,19,21,22).
What are the key properties of 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 330.38 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 71130648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).