[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

C33H24Cl2N2O5 — CID 98280177

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 98280177) has the molecular formula C33H24Cl2N2O5 and a molecular weight of 599.47 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 98280177
• Molecular Formula: C33H24Cl2N2O5
• Molecular Weight: 599.47 g/mol
• Exact Mass: 598.11
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)nc2ccccc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H24Cl2N2O5/c34-20-10-11-23(25(35)14-20)28(38)16-42-33(41)24-15-27(36-26-7-2-1-6-22(24)26)17-4-3-5-21(13-17)37-31(39)29-18-8-9-19(12-18)30(29)32(37)40/h1-7,10-11,13-15,18-19,29-30H,8-9,12,16H2/t18-,19-,29+,30+/m0/s1
• InChIKey: FJTAXBPPRKLPCM-AOQKOQKVSA-N
• XLogP: 6.78
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 98280177) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)nc2ccccc12)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The InChIKey is FJTAXBPPRKLPCM-AOQKOQKVSA-N. The full InChI is InChI=1S/C33H24Cl2N2O5/c34-20-10-11-23(25(35)14-20)28(38)16-42-33(41)24-15-27(36-26-7-2-1-6-22(24)26)17-4-3-5-21(13-17)37-31(39)29-18-8-9-19(12-18)30(29)32(37)40/h1-7,10-11,13-15,18-19,29-30H,8-9,12,16H2/t18-,19-,29+,30+/m0/s1.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 599.47 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 98280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).