16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione

C28H35NO3 — CID 75994997

IUPAC16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
SMILESCC1=CC2C=CCC(C)C(=O)C(C)CCC(=O)C23C(=O)NC(Cc2ccccc2)C3C1C
InChIInChI=1S/C28H35NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-12,15,17-18,20,22-23,25H,9,13-14,16H2,1-4H3,(H,29,32)
InChIKeyXXCJVNMYGXUDBR-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.69
Rot. Bonds2

About 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione

16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione (PubChem CID 75994997) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione.

Molecular Properties

Compound Name16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
PubChem CID75994997
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
SMILESCC1=CC2C=CCC(C)C(=O)C(C)CCC(=O)C23C(=O)NC(Cc2ccccc2)C3C1C
InChIInChI=1S/C28H35NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-12,15,17-18,20,22-23,25H,9,13-14,16H2,1-4H3,(H,29,32)
InChIKeyXXCJVNMYGXUDBR-UHFFFAOYSA-N
XLogP4.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The IUPAC name of 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione (CID 75994997) is 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione.
What is the SMILES notation for 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The canonical SMILES for 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione is CC1=CC2C=CCC(C)C(=O)C(C)CCC(=O)C23C(=O)NC(Cc2ccccc2)C3C1C.
What is the InChIKey of 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The InChIKey is XXCJVNMYGXUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-12,15,17-18,20,22-23,25H,9,13-14,16H2,1-4H3,(H,29,32).
What are the key properties of 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione has a molecular weight of 433.59 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione is sourced from PubChem (CID 75994997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).