(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H23NO2 — CID 163169901

IUPAC(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3[C@@H]4C[C@H](C(c5ccccc5)=C4c4ccccc4)[C@H]3C2=O)cc1
InChIInChI=1S/C28H23NO2/c1-17-12-14-20(15-13-17)29-27(30)25-21-16-22(26(25)28(29)31)24(19-10-6-3-7-11-19)23(21)18-8-4-2-5-9-18/h2-15,21-22,25-26H,16H2,1H3/t21-,22-,25-,26?/m1/s1
InChIKeyUXTMUHYROAGZSA-UJDCLUHESA-N
MW405.50 g/mol
LogP5.36
Rot. Bonds3

About (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 163169901) has the molecular formula C28H23NO2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID163169901
Molecular FormulaC28H23NO2
Molecular Weight405.50 g/mol
Exact Mass405.17
IUPAC Name(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3[C@@H]4C[C@H](C(c5ccccc5)=C4c4ccccc4)[C@H]3C2=O)cc1
InChIInChI=1S/C28H23NO2/c1-17-12-14-20(15-13-17)29-27(30)25-21-16-22(26(25)28(29)31)24(19-10-6-3-7-11-19)23(21)18-8-4-2-5-9-18/h2-15,21-22,25-26H,16H2,1H3/t21-,22-,25-,26?/m1/s1
InChIKeyUXTMUHYROAGZSA-UJDCLUHESA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 163169901) is (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(N2C(=O)C3[C@@H]4C[C@H](C(c5ccccc5)=C4c4ccccc4)[C@H]3C2=O)cc1.
What is the InChIKey of (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UXTMUHYROAGZSA-UJDCLUHESA-N. The full InChI is InChI=1S/C28H23NO2/c1-17-12-14-20(15-13-17)29-27(30)25-21-16-22(26(25)28(29)31)24(19-10-6-3-7-11-19)23(21)18-8-4-2-5-9-18/h2-15,21-22,25-26H,16H2,1H3/t21-,22-,25-,26?/m1/s1.
What are the key properties of (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 405.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 163169901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).