(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C26H26N2O3 — CID 11898252

IUPAC(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCC(C)(C)c1ccc(CN2[C@@H]3C(=O)C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)17-11-9-16(10-12-17)15-27-19-13-14-20(29)23(27)22-21(19)24(30)28(25(22)31)18-7-5-4-6-8-18/h4-14,19,21-23H,15H2,1-3H3/t19-,21+,22-,23+/m0/s1
InChIKeyBAOFZQRNJJVDHZ-FCJDFRRUSA-N
MW414.51 g/mol
LogP3.48
Rot. Bonds3

About (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 11898252) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID11898252
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCC(C)(C)c1ccc(CN2[C@@H]3C(=O)C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)17-11-9-16(10-12-17)15-27-19-13-14-20(29)23(27)22-21(19)24(30)28(25(22)31)18-7-5-4-6-8-18/h4-14,19,21-23H,15H2,1-3H3/t19-,21+,22-,23+/m0/s1
InChIKeyBAOFZQRNJJVDHZ-FCJDFRRUSA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 11898252) is (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is CC(C)(C)c1ccc(CN2[C@@H]3C(=O)C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is BAOFZQRNJJVDHZ-FCJDFRRUSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)17-11-9-16(10-12-17)15-27-19-13-14-20(29)23(27)22-21(19)24(30)28(25(22)31)18-7-5-4-6-8-18/h4-14,19,21-23H,15H2,1-3H3/t19-,21+,22-,23+/m0/s1.
What are the key properties of (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 414.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 11898252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).