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

C33H26N2O5 — CID 98320289

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

phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 98320289) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 98320289
• Molecular Formula: C33H26N2O5
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.18
• IUPAC Name: phenacyl 2-[3-[(1S,2S,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)c1ccccc1
• InChI: InChI=1S/C33H26N2O5/c36-28(19-7-2-1-3-8-19)18-40-33(39)25-17-27(34-26-12-5-4-11-24(25)26)20-9-6-10-23(16-20)35-31(37)29-21-13-14-22(15-21)30(29)32(35)38/h1-12,16-17,21-22,29-30H,13-15,18H2/t21-,22-,29-,30+/m0/s1
• InChIKey: XJZBFRGUXOROOP-XVIYFPLKSA-N
• XLogP: 5.48
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.48
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 phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 98320289) is phenacyl 2-[3-[(1S,2S,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 phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The canonical SMILES for phenacyl 2-[3-[(1S,2S,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)c1ccccc1.

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

The InChIKey is XJZBFRGUXOROOP-XVIYFPLKSA-N. The full InChI is InChI=1S/C33H26N2O5/c36-28(19-7-2-1-3-8-19)18-40-33(39)25-17-27(34-26-12-5-4-11-24(25)26)20-9-6-10-23(16-20)35-31(37)29-21-13-14-22(15-21)30(29)32(35)38/h1-12,16-17,21-22,29-30H,13-15,18H2/t21-,22-,29-,30+/m0/s1.

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

phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 98320289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).