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

C33H36FN5O9S — CID 70682231

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)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)ccc1OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C32H32FN5O6.CH4O3S/c1-42-28-11-20(7-10-27(28)43-17-19-5-3-2-4-6-19)18-44-36-26-16-37(14-21(26)13-34)31-25(33)12-23-29(39)24(32(40)41)15-38(22-8-9-22)30(23)35-31;1-5(2,3)4/h2-7,10-12,15,21-22H,8-9,13-14,16-18,34H2,1H3,(H,40,41);1H3,(H,2,3,4)/b36-26+;
InChIKeyWFEXMIMWOXKZNG-VWXOCZGJSA-N
MW697.74 g/mol
LogP3.63
Rot. Bonds11

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

7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70682231) has the molecular formula C33H36FN5O9S and a molecular weight of 697.74 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)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-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70682231
Molecular FormulaC33H36FN5O9S
Molecular Weight697.74 g/mol
Exact Mass697.22
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)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)ccc1OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C32H32FN5O6.CH4O3S/c1-42-28-11-20(7-10-27(28)43-17-19-5-3-2-4-6-19)18-44-36-26-16-37(14-21(26)13-34)31-25(33)12-23-29(39)24(32(40)41)15-38(22-8-9-22)30(23)35-31;1-5(2,3)4/h2-7,10-12,15,21-22H,8-9,13-14,16-18,34H2,1H3,(H,40,41);1H3,(H,2,3,4)/b36-26+;
InChIKeyWFEXMIMWOXKZNG-VWXOCZGJSA-N
XLogP3.63
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 53.63
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-[(3-methoxy-4-phenylmethoxyphenyl)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-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70682231) is 7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)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-[(3-methoxy-4-phenylmethoxyphenyl)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-[(3-methoxy-4-phenylmethoxyphenyl)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)ccc1OCc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is WFEXMIMWOXKZNG-VWXOCZGJSA-N. The full InChI is InChI=1S/C32H32FN5O6.CH4O3S/c1-42-28-11-20(7-10-27(28)43-17-19-5-3-2-4-6-19)18-44-36-26-16-37(14-21(26)13-34)31-25(33)12-23-29(39)24(32(40)41)15-38(22-8-9-22)30(23)35-31;1-5(2,3)4/h2-7,10-12,15,21-22H,8-9,13-14,16-18,34H2,1H3,(H,40,41);1H3,(H,2,3,4)/b36-26+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 697.74 g/mol, XLogP of 3.63, 11 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-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70682231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).