[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C21H27FN4O5 — CID 67553753

About [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67553753) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 67553753
• Molecular Formula: C21H27FN4O5
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.20
• IUPAC Name: [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: CN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2OC)C1
• InChI: InChI=1S/C21H27FN4O5/c1-10(24-2)11-6-7-25(8-11)18-15(22)16(23)14-17(20(18)30-3)26(12-4-5-12)9-13(19(14)27)31-21(28)29/h9-12,24H,4-8,23H2,1-3H3,(H,28,29)/t10-,11+/m1/s1
• InChIKey: IUDXUEMKCUYPFX-MNOVXSKESA-N
• XLogP: 2.56
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67553753) is [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is CN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2OC)C1.

What is the InChIKey of [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is IUDXUEMKCUYPFX-MNOVXSKESA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-10(24-2)11-6-7-25(8-11)18-15(22)16(23)14-17(20(18)30-3)26(12-4-5-12)9-13(19(14)27)31-21(28)29/h9-12,24H,4-8,23H2,1-3H3,(H,28,29)/t10-,11+/m1/s1.

What are the key properties of [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 434.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67553753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).