[4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

C34H24N2O5 — CID 98222289

About [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate

[4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (PubChem CID 98222289) has the molecular formula C34H24N2O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• PubChem CID: 98222289
• Molecular Formula: C34H24N2O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.17
• IUPAC Name: [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C34H24N2O5/c1-20(37)41-24-15-12-22(13-16-24)31(38)30-29(23-8-6-18-35-19-23)34(32(39)25-9-3-4-10-26(25)33(34)40)28-17-14-21-7-2-5-11-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29+,30+/m1/s1
• InChIKey: GIWHFOAGGSDEJP-NGDRWEMDSA-N
• XLogP: 5.32
• TPSA: 93.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate (CID 98222289) is [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1.

What is the InChIKey of [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

The InChIKey is GIWHFOAGGSDEJP-NGDRWEMDSA-N. The full InChI is InChI=1S/C34H24N2O5/c1-20(37)41-24-15-12-22(13-16-24)31(38)30-29(23-8-6-18-35-19-23)34(32(39)25-9-3-4-10-26(25)33(34)40)28-17-14-21-7-2-5-11-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29+,30+/m1/s1.

What are the key properties of [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate?

[4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate has a molecular weight of 540.58 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2R,3aR)-1',3'-dioxo-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 98222289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).