[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium

C26H33FN3O6+ — CID 163960103

About [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium

[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium (PubChem CID 163960103) has the molecular formula C26H33FN3O6+ and a molecular weight of 502.56 g/mol. Its IUPAC name is [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium.

Molecular Properties

• Compound Name: [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
• PubChem CID: 163960103
• Molecular Formula: C26H33FN3O6+
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.23
• IUPAC Name: [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
• SMILES: COc1c(N2C[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[OH2+])cn(C3CC3)c12
• InChI: InChI=1S/C26H32FN3O6/c1-26(2,3)36-25(34)29-9-5-6-14-11-28(13-19(14)29)21-18(27)10-16-20(23(21)35-4)30(15-7-8-15)12-17(22(16)31)24(32)33/h10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,32,33)/p+1/t14-,19+/m0/s1
• InChIKey: SGRZKRODBWAZGR-IFXJQAMLSA-O
• XLogP: 3.18
• TPSA: 103.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium?

The IUPAC name of [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium (CID 163960103) is [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium.

What is the SMILES notation for [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium?

The canonical SMILES for [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium is COc1c(N2C[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[OH2+])cn(C3CC3)c12.

What is the InChIKey of [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium?

The InChIKey is SGRZKRODBWAZGR-IFXJQAMLSA-O. The full InChI is InChI=1S/C26H32FN3O6/c1-26(2,3)36-25(34)29-9-5-6-14-11-28(13-19(14)29)21-18(27)10-16-20(23(21)35-4)30(15-7-8-15)12-17(22(16)31)24(32)33/h10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,32,33)/p+1/t14-,19+/m0/s1.

What are the key properties of [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium?

[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium has a molecular weight of 502.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium is sourced from PubChem (CID 163960103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).