(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H26N2O3 — CID 2033749

About (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 2033749) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 2033749
• Molecular Formula: C26H26N2O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.19
• IUPAC Name: (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C26H26N2O3/c1-26(2,3)23(29)22-20-19(21-18-12-8-7-11-17(18)13-14-27(21)22)24(30)28(25(20)31)15-16-9-5-4-6-10-16/h4-14,19-22H,15H2,1-3H3/t19-,20+,21+,22+/m0/s1
• InChIKey: QHCXVSALLYBLFZ-DXBBTUNJSA-N
• XLogP: 3.81
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 2033749) is (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

What is the InChIKey of (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is QHCXVSALLYBLFZ-DXBBTUNJSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)23(29)22-20-19(21-18-12-8-7-11-17(18)13-14-27(21)22)24(30)28(25(20)31)15-16-9-5-4-6-10-16/h4-14,19-22H,15H2,1-3H3/t19-,20+,21+,22+/m0/s1.

What are the key properties of (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 414.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 2033749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).