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

C34H27ClN2O5 — CID 98214313

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

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 98214313) has the molecular formula C34H27ClN2O5 and a molecular weight of 579.05 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 98214313
• Molecular Formula: C34H27ClN2O5
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.16
• IUPAC Name: [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• SMILES: C[C@H](OC(=O)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccccc12)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C34H27ClN2O5/c1-18(31(38)22-5-4-6-23(35)16-22)42-34(41)26-17-28(36-27-8-3-2-7-25(26)27)19-11-13-24(14-12-19)37-32(39)29-20-9-10-21(15-20)30(29)33(37)40/h2-8,11-14,16-18,20-21,29-30H,9-10,15H2,1H3/t18-,20-,21-,29-,30+/m0/s1
• InChIKey: ZCNVKSXLZKFSNF-HVDYWKKFSA-N
• XLogP: 6.52
• 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	579.05
LogP ≤ 5	6.52
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 [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 98214313) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is C[C@H](OC(=O)c1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccccc12)C(=O)c1cccc(Cl)c1.

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

The InChIKey is ZCNVKSXLZKFSNF-HVDYWKKFSA-N. The full InChI is InChI=1S/C34H27ClN2O5/c1-18(31(38)22-5-4-6-23(35)16-22)42-34(41)26-17-28(36-27-8-3-2-7-25(26)27)19-11-13-24(14-12-19)37-32(39)29-20-9-10-21(15-20)30(29)33(37)40/h2-8,11-14,16-18,20-21,29-30H,9-10,15H2,1H3/t18-,20-,21-,29-,30+/m0/s1.

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

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 579.05 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 98214313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).