ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate

C28H34FN3O6 — CID 91994037

About ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate

ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate (PubChem CID 91994037) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate
• PubChem CID: 91994037
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate
• SMILES: C=CCOC(=O)N1CCCC2CN(c3c(F)cc4c(=O)c(C(=O)OCC)cn(C5CC5)c4c3OCC)CC21
• InChI: InChI=1S/C28H34FN3O6/c1-4-12-38-28(35)31-11-7-8-17-14-30(16-22(17)31)24-21(29)13-19-23(26(24)36-5-2)32(18-9-10-18)15-20(25(19)33)27(34)37-6-3/h4,13,15,17-18,22H,1,5-12,14,16H2,2-3H3
• InChIKey: NXSSBSAQWCDIII-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate (CID 91994037) is ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate is C=CCOC(=O)N1CCCC2CN(c3c(F)cc4c(=O)c(C(=O)OCC)cn(C5CC5)c4c3OCC)CC21.

What is the InChIKey of ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate?

The InChIKey is NXSSBSAQWCDIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-4-12-38-28(35)31-11-7-8-17-14-30(16-22(17)31)24-21(29)13-19-23(26(24)36-5-2)32(18-9-10-18)15-20(25(19)33)27(34)37-6-3/h4,13,15,17-18,22H,1,5-12,14,16H2,2-3H3.

What are the key properties of ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate?

ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate is sourced from PubChem (CID 91994037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).