7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C18H20ClN5O3S2 — CID 45264587

IUPAC7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1SC.Cl
InChIInChI=1S/C18H19N5O3S2.ClH/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18;/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26);1H/t12-,13-;/m0./s1
InChIKeyGXGYKSGOBQTELI-QNTKWALQSA-N
MW453.98 g/mol
LogP2.10
Rot. Bonds5

About 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45264587) has the molecular formula C18H20ClN5O3S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45264587
Molecular FormulaC18H20ClN5O3S2
Molecular Weight453.98 g/mol
Exact Mass453.07
IUPAC Name7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1SC.Cl
InChIInChI=1S/C18H19N5O3S2.ClH/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18;/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26);1H/t12-,13-;/m0./s1
InChIKeyGXGYKSGOBQTELI-QNTKWALQSA-N
XLogP2.10
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

Vosaroxin
CID 9952884
7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 9865776
SNS-595;Vosaroxin;AG 7352
CID 18969086
7-(3-Amino-4-methoxypyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 25204357
7-[3-Hydroxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 75216113
7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 73331620
7-(3-Aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 9951525
Voreloxin Hydrochloride
CID 10343042
Ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-1,4-dihydro-4-oxo-1-(thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 10894721
4-Oxo-7-phenyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 11175502
7-Ethynyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 11197255
7-(2,6-Dimethyl-4-pyridinyl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 11280380

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45264587) is 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1SC.Cl.
What is the InChIKey of 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is GXGYKSGOBQTELI-QNTKWALQSA-N. The full InChI is InChI=1S/C18H19N5O3S2.ClH/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18;/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26);1H/t12-,13-;/m0./s1.
What are the key properties of 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 453.98 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).