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

C26H28FN5O9S — CID 70682227

IUPAC7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24FN5O6.CH4O3S/c26-18-6-16-22(32)17(25(33)34)9-31(15-2-3-15)23(16)28-24(18)30-8-14(7-27)19(10-30)29-37-11-13-1-4-20-21(5-13)36-12-35-20;1-5(2,3)4/h1,4-6,9,14-15H,2-3,7-8,10-12,27H2,(H,33,34);1H3,(H,2,3,4)/b29-19+;
InChIKeyYRMVCELSZZWCQY-ZHHZSZKJSA-N
MW605.60 g/mol
LogP1.77
Rot. Bonds7

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

7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70682227) has the molecular formula C26H28FN5O9S and a molecular weight of 605.60 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)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-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70682227
Molecular FormulaC26H28FN5O9S
Molecular Weight605.60 g/mol
Exact Mass605.16
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24FN5O6.CH4O3S/c26-18-6-16-22(32)17(25(33)34)9-31(15-2-3-15)23(16)28-24(18)30-8-14(7-27)19(10-30)29-37-11-13-1-4-20-21(5-13)36-12-35-20;1-5(2,3)4/h1,4-6,9,14-15H,2-3,7-8,10-12,27H2,(H,33,34);1H3,(H,2,3,4)/b29-19+;
InChIKeyYRMVCELSZZWCQY-ZHHZSZKJSA-N
XLogP1.77
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 51.77
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-(1,3-benzodioxol-5-ylmethoxyimino)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-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70682227) is 7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)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-(1,3-benzodioxol-5-ylmethoxyimino)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-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCO2.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is YRMVCELSZZWCQY-ZHHZSZKJSA-N. The full InChI is InChI=1S/C25H24FN5O6.CH4O3S/c26-18-6-16-22(32)17(25(33)34)9-31(15-2-3-15)23(16)28-24(18)30-8-14(7-27)19(10-30)29-37-11-13-1-4-20-21(5-13)36-12-35-20;1-5(2,3)4/h1,4-6,9,14-15H,2-3,7-8,10-12,27H2,(H,33,34);1H3,(H,2,3,4)/b29-19+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 605.60 g/mol, XLogP of 1.77, 7 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-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70682227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).