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

C27H32FN5O9S — CID 70692790

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(OC)c1.CS(=O)(=O)O
InChIInChI=1S/C26H28FN5O6.CH4O3S/c1-36-17-6-3-14(22(7-17)37-2)13-38-30-21-12-31(10-15(21)9-28)25-20(27)8-18-23(33)19(26(34)35)11-32(16-4-5-16)24(18)29-25;1-5(2,3)4/h3,6-8,11,15-16H,4-5,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-21+;
InChIKeyYQFLBODLFCNYHW-IPAQGAQISA-N
MW621.64 g/mol
LogP2.06
Rot. Bonds9

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

7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70692790) has the molecular formula C27H32FN5O9S and a molecular weight of 621.64 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70692790
Molecular FormulaC27H32FN5O9S
Molecular Weight621.64 g/mol
Exact Mass621.19
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(OC)c1.CS(=O)(=O)O
InChIInChI=1S/C26H28FN5O6.CH4O3S/c1-36-17-6-3-14(22(7-17)37-2)13-38-30-21-12-31(10-15(21)9-28)25-20(27)8-18-23(33)19(26(34)35)11-32(16-4-5-16)24(18)29-25;1-5(2,3)4/h3,6-8,11,15-16H,4-5,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-21+;
InChIKeyYQFLBODLFCNYHW-IPAQGAQISA-N
XLogP2.06
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2,4-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-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70692790) is 7-[(4Z)-3-(aminomethyl)-4-[(2,4-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-[(2,4-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-[(2,4-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(OC)c1.CS(=O)(=O)O.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is YQFLBODLFCNYHW-IPAQGAQISA-N. The full InChI is InChI=1S/C26H28FN5O6.CH4O3S/c1-36-17-6-3-14(22(7-17)37-2)13-38-30-21-12-31(10-15(21)9-28)25-20(27)8-18-23(33)19(26(34)35)11-32(16-4-5-16)24(18)29-25;1-5(2,3)4/h3,6-8,11,15-16H,4-5,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-21+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 621.64 g/mol, XLogP of 2.06, 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-[(2,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70692790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).