N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide

C33H38N2O2 — CID 67685540

About N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide

N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide (PubChem CID 67685540) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide
• PubChem CID: 67685540
• Molecular Formula: C33H38N2O2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2/C=C/NC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H38N2O2/c1-32-19-16-28-26(13-15-29-33(28,2)20-17-30(36)35-29)27(32)14-12-25(32)18-21-34-31(37)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,17-18,20-21,25-29H,12-16,19H2,1-2H3,(H,34,37)(H,35,36)/b21-18+/t25-,26+,27+,28+,29?,32-,33-/m1/s1
• InChIKey: HSPVRMXRZSMSGL-YPPYIJKHSA-N
• XLogP: 6.51
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide?

The IUPAC name of N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide (CID 67685540) is N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide.

What is the SMILES notation for N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide?

The canonical SMILES for N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide is C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2/C=C/NC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide?

The InChIKey is HSPVRMXRZSMSGL-YPPYIJKHSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-32-19-16-28-26(13-15-29-33(28,2)20-17-30(36)35-29)27(32)14-12-25(32)18-21-34-31(37)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,17-18,20-21,25-29H,12-16,19H2,1-2H3,(H,34,37)(H,35,36)/b21-18+/t25-,26+,27+,28+,29?,32-,33-/m1/s1.

What are the key properties of N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide?

N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide has a molecular weight of 494.68 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]ethenyl]-4-phenylbenzamide is sourced from PubChem (CID 67685540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).