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

C20H26FN5O7S — CID 87216746

IUPAC7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.CS(=O)(=O)O
InChIInChI=1S/C19H22FN5O4.CH4O3S/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;1-5(2,3)4/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);1H3,(H,2,3,4)/b23-14-;/t19-;/m1./s1
InChIKeyXPDRAIMDNUOOSM-ODWHFTKYSA-N
MW499.52 g/mol
LogP0.86
Rot. Bonds5

About 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

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 (PubChem CID 87216746) has the molecular formula C20H26FN5O7S and a molecular weight of 499.52 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;methanesulfonic 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;methanesulfonic acid
PubChem CID87216746
Molecular FormulaC20H26FN5O7S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name7-[(3R,4E)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.CS(=O)(=O)O
InChIInChI=1S/C19H22FN5O4.CH4O3S/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;1-5(2,3)4/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);1H3,(H,2,3,4)/b23-14-;/t19-;/m1./s1
InChIKeyXPDRAIMDNUOOSM-ODWHFTKYSA-N
XLogP0.86
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.86
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-[(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-[(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
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
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
methylsulfonyl 7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139836856
methylsulfonyl 7-[(4E)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 87484908

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;methanesulfonic 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;methanesulfonic acid (CID 87216746) is 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.
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;methanesulfonic 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;methanesulfonic acid is CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.CS(=O)(=O)O.
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;methanesulfonic acid?
The InChIKey is XPDRAIMDNUOOSM-ODWHFTKYSA-N. The full InChI is InChI=1S/C19H22FN5O4.CH4O3S/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;1-5(2,3)4/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);1H3,(H,2,3,4)/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;methanesulfonic acid?
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 has a molecular weight of 499.52 g/mol, XLogP of 0.86, 5 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;methanesulfonic acid is sourced from PubChem (CID 87216746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).