bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate

C44H56N6O17 — CID 46218332

About bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate

bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate (PubChem CID 46218332) has the molecular formula C44H56N6O17 and a molecular weight of 940.96 g/mol. Its IUPAC name is bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate.

Molecular Properties

• Compound Name: bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate
• PubChem CID: 46218332
• Molecular Formula: C44H56N6O17
• Molecular Weight: 940.96 g/mol
• Exact Mass: 940.37
• IUPAC Name: bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate
• SMILES: COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.O.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/2C20H25N3O4.2C2H2O4.H2O/c2*1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26;2*3-1(4)2(5)6;/h2*5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26);2*(H,3,4)(H,5,6);1H2/t2*11-,12-;;;/m00.../s1
• InChIKey: FDKMMGSFUGYCPF-ABLBMNRKSA-N
• XLogP: 1.92
• TPSA: 376.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.96
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate?

The IUPAC name of bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate (CID 46218332) is bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate.

What is the SMILES notation for bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate?

The canonical SMILES for bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate is COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.O.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate?

The InChIKey is FDKMMGSFUGYCPF-ABLBMNRKSA-N. The full InChI is InChI=1S/2C20H25N3O4.2C2H2O4.H2O/c2*1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26;2*3-1(4)2(5)6;/h2*5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26);2*(H,3,4)(H,5,6);1H2/t2*11-,12-;;;/m00.../s1.

What are the key properties of bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate?

bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate has a molecular weight of 940.96 g/mol, XLogP of 1.92, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate is sourced from PubChem (CID 46218332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).