(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

C26H25N3O4 — CID 23731300

IUPAC(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C26H25N3O4/c1-26-22-21(23(31)27(2)24(22)32)19(14-13-17-9-5-3-6-10-17)29(26)20(30)16-28(25(26)33)15-18-11-7-4-8-12-18/h3-14,19,21-22H,15-16H2,1-2H3/b14-13+/t19-,21+,22-,26-/m1/s1
InChIKeyYZYBTVZFVMWNSQ-VGPRAKFHSA-N
MW443.50 g/mol
LogP1.94
Rot. Bonds4

About (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731300) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731300
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C26H25N3O4/c1-26-22-21(23(31)27(2)24(22)32)19(14-13-17-9-5-3-6-10-17)29(26)20(30)16-28(25(26)33)15-18-11-7-4-8-12-18/h3-14,19,21-22H,15-16H2,1-2H3/b14-13+/t19-,21+,22-,26-/m1/s1
InChIKeyYZYBTVZFVMWNSQ-VGPRAKFHSA-N
XLogP1.94
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-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 (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731300) is (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.
What is the SMILES notation for (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is YZYBTVZFVMWNSQ-VGPRAKFHSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26-22-21(23(31)27(2)24(22)32)19(14-13-17-9-5-3-6-10-17)29(26)20(30)16-28(25(26)33)15-18-11-7-4-8-12-18/h3-14,19,21-22H,15-16H2,1-2H3/b14-13+/t19-,21+,22-,26-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 443.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-11-benzyl-1,4-dimethyl-7-[(E)-2-phenylethenyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).