2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid

C47H55FN4O11 — CID 78427796

About 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid

2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 78427796) has the molecular formula C47H55FN4O11 and a molecular weight of 870.97 g/mol. Its IUPAC name is 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 78427796
• Molecular Formula: C47H55FN4O11
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.39
• IUPAC Name: 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC3CCCN(C(=O)OC(C)(C)C)C3C2)c(F)cc2c(=O)c(C(=O)O)c(CCOCCOCCOC(=O)C3CCn4c(C(=O)c5ccccc5)ccc43)n(C3CC3)c12
• InChI: InChI=1S/C47H55FN4O11/c1-47(2,3)63-46(58)51-18-8-11-29-26-49(27-37(29)51)40-33(48)25-32-39(43(40)59-4)52(30-12-13-30)35(38(42(32)54)44(55)56)17-20-60-21-22-61-23-24-62-45(57)31-16-19-50-34(31)14-15-36(50)41(53)28-9-6-5-7-10-28/h5-7,9-10,14-15,25,29-31,37H,8,11-13,16-24,26-27H2,1-4H3,(H,55,56)
• InChIKey: ABVUEZNJVLHWTD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 168.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid (CID 78427796) is 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3CCCN(C(=O)OC(C)(C)C)C3C2)c(F)cc2c(=O)c(C(=O)O)c(CCOCCOCCOC(=O)C3CCn4c(C(=O)c5ccccc5)ccc43)n(C3CC3)c12.

What is the InChIKey of 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ABVUEZNJVLHWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55FN4O11/c1-47(2,3)63-46(58)51-18-8-11-29-26-49(27-37(29)51)40-33(48)25-32-39(43(40)59-4)52(30-12-13-30)35(38(42(32)54)44(55)56)17-20-60-21-22-61-23-24-62-45(57)31-16-19-50-34(31)14-15-36(50)41(53)28-9-6-5-7-10-28/h5-7,9-10,14-15,25,29-31,37H,8,11-13,16-24,26-27H2,1-4H3,(H,55,56).

What are the key properties of 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?

2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 870.97 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxyethoxy]ethoxy]ethyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 78427796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).