5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C16H17ClN6O3S — CID 45264518

IUPAC5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(N2CCC(N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1nccs1
InChIInChI=1S/C16H16N6O3S.ClH/c17-8-1-3-21(6-8)11-5-10(18)12-13(23)9(15(24)25)7-22(14(12)20-11)16-19-2-4-26-16;/h2,4-5,7-8H,1,3,6,17H2,(H2,18,20)(H,24,25);1H
InChIKeyXUCBXYSCFAIOOS-UHFFFAOYSA-N
MW408.87 g/mol
LogP1.08
Rot. Bonds3

About 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45264518) has the molecular formula C16H17ClN6O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45264518
Molecular FormulaC16H17ClN6O3S
Molecular Weight408.87 g/mol
Exact Mass408.08
IUPAC Name5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(N2CCC(N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1nccs1
InChIInChI=1S/C16H16N6O3S.ClH/c17-8-1-3-21(6-8)11-5-10(18)12-13(23)9(15(24)25)7-22(14(12)20-11)16-19-2-4-26-16;/h2,4-5,7-8H,1,3,6,17H2,(H2,18,20)(H,24,25);1H
InChIKeyXUCBXYSCFAIOOS-UHFFFAOYSA-N
XLogP1.08
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45264518) is 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.Nc1cc(N2CCC(N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1nccs1.
What is the InChIKey of 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is XUCBXYSCFAIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S.ClH/c17-8-1-3-21(6-8)11-5-10(18)12-13(23)9(15(24)25)7-22(14(12)20-11)16-19-2-4-26-16;/h2,4-5,7-8H,1,3,6,17H2,(H2,18,20)(H,24,25);1H.
What are the key properties of 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 408.87 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(3-aminopyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).