7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C27H31FN6O11S — CID 70682235

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c([N+](=O)[O-])cc1OC.CS(=O)(=O)O
InChIInChI=1S/C26H27FN6O8.CH4O3S/c1-39-21-5-13(20(33(37)38)7-22(21)40-2)12-41-30-19-11-31(9-14(19)8-28)25-18(27)6-16-23(34)17(26(35)36)10-32(15-3-4-15)24(16)29-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,28H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b30-19+;
InChIKeyJLQKRGNXVLLFJA-QUIZVCAPSA-N
MW666.64 g/mol
LogP1.97
Rot. Bonds10

About 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70682235) has the molecular formula C27H31FN6O11S and a molecular weight of 666.64 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70682235
Molecular FormulaC27H31FN6O11S
Molecular Weight666.64 g/mol
Exact Mass666.18
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c([N+](=O)[O-])cc1OC.CS(=O)(=O)O
InChIInChI=1S/C26H27FN6O8.CH4O3S/c1-39-21-5-13(20(33(37)38)7-22(21)40-2)12-41-30-19-11-31(9-14(19)8-28)25-18(27)6-16-23(34)17(26(35)36)10-32(15-3-4-15)24(16)29-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,28H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b30-19+;
InChIKeyJLQKRGNXVLLFJA-QUIZVCAPSA-N
XLogP1.97
TPSA239.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70682235) is 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)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-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c([N+](=O)[O-])cc1OC.CS(=O)(=O)O.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is JLQKRGNXVLLFJA-QUIZVCAPSA-N. The full InChI is InChI=1S/C26H27FN6O8.CH4O3S/c1-39-21-5-13(20(33(37)38)7-22(21)40-2)12-41-30-19-11-31(9-14(19)8-28)25-18(27)6-16-23(34)17(26(35)36)10-32(15-3-4-15)24(16)29-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,28H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b30-19+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 666.64 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70682235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).