3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid

C21H24N2O6 — CID 59950501

IUPAC3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CC(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)C1
InChIInChI=1S/C21H24N2O6/c1-8-5-9(21(28)29)7-10(6-8)23-19(26)15-11-3-4-12(16(15)20(23)27)14-13(11)17(24)22(2)18(14)25/h3-4,8-16H,5-7H2,1-2H3,(H,28,29)
InChIKeyVIOOQLFKUKFEHT-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.52
Rot. Bonds2

About 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid

3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 59950501) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid
PubChem CID59950501
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)CC(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)C1
InChIInChI=1S/C21H24N2O6/c1-8-5-9(21(28)29)7-10(6-8)23-19(26)15-11-3-4-12(16(15)20(23)27)14-13(11)17(24)22(2)18(14)25/h3-4,8-16H,5-7H2,1-2H3,(H,28,29)
InChIKeyVIOOQLFKUKFEHT-UHFFFAOYSA-N
XLogP0.52
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid 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-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid (CID 59950501) is 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid is CC1CC(C(=O)O)CC(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)C1.
What is the InChIKey of 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VIOOQLFKUKFEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-8-5-9(21(28)29)7-10(6-8)23-19(26)15-11-3-4-12(16(15)20(23)27)14-13(11)17(24)22(2)18(14)25/h3-4,8-16H,5-7H2,1-2H3,(H,28,29).
What are the key properties of 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid?
3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).