7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C21H17ClN4O3S — CID 45260641

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(-c2nccs2)c2nc(N3CCc4ccccc4C3)ccc2c1=O
InChIInChI=1S/C21H16N4O3S.ClH/c26-18-15-5-6-17(24-9-7-13-3-1-2-4-14(13)11-24)23-19(15)25(12-16(18)20(27)28)21-22-8-10-29-21;/h1-6,8,10,12H,7,9,11H2,(H,27,28);1H
InChIKeyRBYRVSPNCNQSSV-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.52
Rot. Bonds3

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45260641) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45260641
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(-c2nccs2)c2nc(N3CCc4ccccc4C3)ccc2c1=O
InChIInChI=1S/C21H16N4O3S.ClH/c26-18-15-5-6-17(24-9-7-13-3-1-2-4-14(13)11-24)23-19(15)25(12-16(18)20(27)28)21-22-8-10-29-21;/h1-6,8,10,12H,7,9,11H2,(H,27,28);1H
InChIKeyRBYRVSPNCNQSSV-UHFFFAOYSA-N
XLogP3.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45260641) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn(-c2nccs2)c2nc(N3CCc4ccccc4C3)ccc2c1=O.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is RBYRVSPNCNQSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S.ClH/c26-18-15-5-6-17(24-9-7-13-3-1-2-4-14(13)11-24)23-19(15)25(12-16(18)20(27)28)21-22-8-10-29-21;/h1-6,8,10,12H,7,9,11H2,(H,27,28);1H.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 440.91 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).