(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C30H35N3O2 — CID 56673486

IUPAC(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C30H35N3O2/c1-20(2)10-9-11-21(3)16-17-30-19-26-27(34)31-25(18-22-12-5-4-6-13-22)28(35)33(26)29(30)32-24-15-8-7-14-23(24)30/h4-8,10,12-16,25-26,29,32H,9,11,17-19H2,1-3H3,(H,31,34)/b21-16+/t25-,26-,29+,30+/m0/s1
InChIKeyYRQOHEQBNCXZOF-NFYNKTBISA-N
MW469.63 g/mol
LogP5.10
Rot. Bonds7

About (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 56673486) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID56673486
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C30H35N3O2/c1-20(2)10-9-11-21(3)16-17-30-19-26-27(34)31-25(18-22-12-5-4-6-13-22)28(35)33(26)29(30)32-24-15-8-7-14-23(24)30/h4-8,10,12-16,25-26,29,32H,9,11,17-19H2,1-3H3,(H,31,34)/b21-16+/t25-,26-,29+,30+/m0/s1
InChIKeyYRQOHEQBNCXZOF-NFYNKTBISA-N
XLogP5.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione 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,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 56673486) is (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(C)=CCC/C(C)=C/C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12.
What is the InChIKey of (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is YRQOHEQBNCXZOF-NFYNKTBISA-N. The full InChI is InChI=1S/C30H35N3O2/c1-20(2)10-9-11-21(3)16-17-30-19-26-27(34)31-25(18-22-12-5-4-6-13-22)28(35)33(26)29(30)32-24-15-8-7-14-23(24)30/h4-8,10,12-16,25-26,29,32H,9,11,17-19H2,1-3H3,(H,31,34)/b21-16+/t25-,26-,29+,30+/m0/s1.
What are the key properties of (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 469.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9R)-4-benzyl-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 56673486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).