7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid

C26H30FN5O7S — CID 87216686

IUPAC7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H22FN5O4.C7H8O3S/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);2-5H,1H3,(H,8,9,10)/b23-14-;/t19-;/m1./s1
InChIKeyOTLJDNJAAXOBGL-ODWHFTKYSA-N
MW575.62 g/mol
LogP2.60
Rot. Bonds6

About 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid

7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 87216686) has the molecular formula C26H30FN5O7S and a molecular weight of 575.62 g/mol. Its IUPAC name is 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID87216686
Molecular FormulaC26H30FN5O7S
Molecular Weight575.62 g/mol
Exact Mass575.18
IUPAC Name7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H22FN5O4.C7H8O3S/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);2-5H,1H3,(H,8,9,10)/b23-14-;/t19-;/m1./s1
InChIKeyOTLJDNJAAXOBGL-ODWHFTKYSA-N
XLogP2.60
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 87216746
7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45263982
7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane
CID 172981152
7-[3-(aminomethyl)-4-methoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 75242853
7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87801892
7-[(4Z)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 87801893
1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 127036349
5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259520
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[(8E)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 172940503
1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 127035784
7-[(4Z)-3-(aminomethyl)-4-ethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11795435
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid (CID 87216686) is 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid is CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is OTLJDNJAAXOBGL-ODWHFTKYSA-N. The full InChI is InChI=1S/C19H22FN5O4.C7H8O3S/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);2-5H,1H3,(H,8,9,10)/b23-14-;/t19-;/m1./s1.
What are the key properties of 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid?
7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 575.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87216686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).