(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride

C24H28ClFN4O3S — CID 44529296

IUPAC(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1.Cl
InChIInChI=1S/C24H27FN4O3S.ClH/c1-31-17-2-3-20-18(9-17)24(19(25)11-28-20)21(30)13-29-6-4-15(5-7-29)26-10-16-8-23-22(12-27-16)32-14-33-23;/h2-3,8-9,11-12,15,21,26,30H,4-7,10,13-14H2,1H3;1H/t21-;/m0./s1
InChIKeyWPRAMTGZYLFBHB-BOXHHOBZSA-N
MW507.03 g/mol
LogP3.93
Rot. Bonds7

About (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride (PubChem CID 44529296) has the molecular formula C24H28ClFN4O3S and a molecular weight of 507.03 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride
PubChem CID44529296
Molecular FormulaC24H28ClFN4O3S
Molecular Weight507.03 g/mol
Exact Mass506.16
IUPAC Name(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1.Cl
InChIInChI=1S/C24H27FN4O3S.ClH/c1-31-17-2-3-20-18(9-17)24(19(25)11-28-20)21(30)13-29-6-4-15(5-7-29)26-10-16-8-23-22(12-27-16)32-14-33-23;/h2-3,8-9,11-12,15,21,26,30H,4-7,10,13-14H2,1H3;1H/t21-;/m0./s1
InChIKeyWPRAMTGZYLFBHB-BOXHHOBZSA-N
XLogP3.93
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride?
The IUPAC name of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride (CID 44529296) is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride?
The canonical SMILES for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride is COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1.Cl.
What is the InChIKey of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride?
The InChIKey is WPRAMTGZYLFBHB-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H27FN4O3S.ClH/c1-31-17-2-3-20-18(9-17)24(19(25)11-28-20)21(30)13-29-6-4-15(5-7-29)26-10-16-8-23-22(12-27-16)32-14-33-23;/h2-3,8-9,11-12,15,21,26,30H,4-7,10,13-14H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride?
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride has a molecular weight of 507.03 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 44529296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).