(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid

C28H29F3N4O6S — CID 44535717

IUPAC(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5sccc5nc4C(F)(F)F)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H27F3N4O2S.C2H2O4/c1-35-18-2-3-21-20(13-18)19(4-8-30-21)23(34)15-33-9-5-17(6-10-33)31-14-16-12-24-22(7-11-36-24)32-25(16)26(27,28)29;3-1(4)2(5)6/h2-4,7-8,11-13,17,23,31,34H,5-6,9-10,14-15H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyOIEOCOYCQBJCHX-BQAIUKQQSA-N
MW606.62 g/mol
LogP4.32
Rot. Bonds7

About (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid

(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid (PubChem CID 44535717) has the molecular formula C28H29F3N4O6S and a molecular weight of 606.62 g/mol. Its IUPAC name is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid
PubChem CID44535717
Molecular FormulaC28H29F3N4O6S
Molecular Weight606.62 g/mol
Exact Mass606.18
IUPAC Name(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5sccc5nc4C(F)(F)F)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H27F3N4O2S.C2H2O4/c1-35-18-2-3-21-20(13-18)19(4-8-30-21)23(34)15-33-9-5-17(6-10-33)31-14-16-12-24-22(7-11-36-24)32-25(16)26(27,28)29;3-1(4)2(5)6/h2-4,7-8,11-13,17,23,31,34H,5-6,9-10,14-15H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyOIEOCOYCQBJCHX-BQAIUKQQSA-N
XLogP4.32
TPSA145.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.62
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid?
The IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid (CID 44535717) is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid.
What is the SMILES notation for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid?
The canonical SMILES for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5sccc5nc4C(F)(F)F)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid?
The InChIKey is OIEOCOYCQBJCHX-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H27F3N4O2S.C2H2O4/c1-35-18-2-3-21-20(13-18)19(4-8-30-21)23(34)15-33-9-5-17(6-10-33)31-14-16-12-24-22(7-11-36-24)32-25(16)26(27,28)29;3-1(4)2(5)6/h2-4,7-8,11-13,17,23,31,34H,5-6,9-10,14-15H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1.
What are the key properties of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid?
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid has a molecular weight of 606.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol;oxalic acid is sourced from PubChem (CID 44535717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).