7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C27H31ClFN5O9S — CID 70686483

About 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70686483) has the molecular formula C27H31ClFN5O9S and a molecular weight of 656.09 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
• PubChem CID: 70686483
• Molecular Formula: C27H31ClFN5O9S
• Molecular Weight: 656.09 g/mol
• Exact Mass: 655.15
• IUPAC Name: 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
• SMILES: COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(Cl)c1OC.CS(=O)(=O)O
• InChI: InChI=1S/C26H27ClFN5O6.CH4O3S/c1-37-20-6-3-13(21(27)23(20)38-2)12-39-31-19-11-32(9-14(19)8-29)25-18(28)7-16-22(34)17(26(35)36)10-33(15-4-5-15)24(16)30-25;1-5(2,3)4/h3,6-7,10,14-15H,4-5,8-9,11-12,29H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b31-19+
• InChIKey: YFWPZDLVZWIHGT-SBUNMBCRSA-N
• XLogP: 2.71
• TPSA: 195.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.09
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?

The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70686483) is 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?

The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(Cl)c1OC.CS(=O)(=O)O.

What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?

The InChIKey is YFWPZDLVZWIHGT-SBUNMBCRSA-N. The full InChI is InChI=1S/C26H27ClFN5O6.CH4O3S/c1-37-20-6-3-13(21(27)23(20)38-2)12-39-31-19-11-32(9-14(19)8-29)25-18(28)7-16-22(34)17(26(35)36)10-33(15-4-5-15)24(16)30-25;1-5(2,3)4/h3,6-7,10,14-15H,4-5,8-9,11-12,29H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b31-19+;.

What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?

7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 656.09 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70686483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).