5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol

C25H34F2N4O8 — CID 3002944

About 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 3002944) has the molecular formula C25H34F2N4O8 and a molecular weight of 556.56 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
• PubChem CID: 3002944
• Molecular Formula: C25H34F2N4O8
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.23
• IUPAC Name: 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
• SMILES: C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1.OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H22F2N4O3.C6H12O5/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;7-2-4-6(10)3(8)1-5(9)11-4/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);3-10H,1-2H2/t8-,9+;3-,4-,5+,6+/m.1/s1
• InChIKey: PQDWEWQDERKVFF-YFYSJGRUSA-N
• XLogP: -0.11
• TPSA: 190.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol?

The IUPAC name of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 3002944) is 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol is C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1.OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol?

The InChIKey is PQDWEWQDERKVFF-YFYSJGRUSA-N. The full InChI is InChI=1S/C19H22F2N4O3.C6H12O5/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28;7-2-4-6(10)3(8)1-5(9)11-4/h7-10,23H,3-6,22H2,1-2H3,(H,27,28);3-10H,1-2H2/t8-,9+;3-,4-,5+,6+/m.1/s1.

What are the key properties of 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol?

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 556.56 g/mol, XLogP of -0.11, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 3002944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).