(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C19H26FN5O7S — CID 87998793

IUPAC(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN.CS(=O)(=O)O
InChIInChI=1S/C18H22FN5O4.CH4O3S/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16;1-5(2,3)4/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/t10-,12+;/m0./s1
InChIKeyMJIYQHNBHOQDQG-XOZOLZJESA-N
MW487.51 g/mol
LogP-0.13
Rot. Bonds5

About (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 87998793) has the molecular formula C19H26FN5O7S and a molecular weight of 487.51 g/mol. Its IUPAC name is (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID87998793
Molecular FormulaC19H26FN5O7S
Molecular Weight487.51 g/mol
Exact Mass487.15
IUPAC Name(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN.CS(=O)(=O)O
InChIInChI=1S/C18H22FN5O4.CH4O3S/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16;1-5(2,3)4/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/t10-,12+;/m0./s1
InChIKeyMJIYQHNBHOQDQG-XOZOLZJESA-N
XLogP-0.13
TPSA175.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The IUPAC name of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 87998793) is (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The canonical SMILES for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is CON=C1CN(c2nc3c(cc2F)C[C@@H](C(=O)O)C(=O)N3C2CC2)C[C@@H]1CN.CS(=O)(=O)O.
What is the InChIKey of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is MJIYQHNBHOQDQG-XOZOLZJESA-N. The full InChI is InChI=1S/C18H22FN5O4.CH4O3S/c1-28-22-14-8-23(7-10(14)6-20)16-13(19)5-9-4-12(18(26)27)17(25)24(11-2-3-11)15(9)21-16;1-5(2,3)4/h5,10-12H,2-4,6-8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/t10-,12+;/m0./s1.
What are the key properties of (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
(3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 487.51 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(3S)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-2-oxo-3,4-dihydro-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 87998793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).