(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride

C26H31ClFN3O4 — CID 44529258

IUPAC(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C26H30FN3O4.ClH/c1-32-19-3-4-22-20(13-19)26(21(27)15-29-22)23(31)16-30-8-6-18(7-9-30)28-14-17-2-5-24-25(12-17)34-11-10-33-24;/h2-5,12-13,15,18,23,28,31H,6-11,14,16H2,1H3;1H/t23-;/m1./s1
InChIKeyNMLMNTBTEYOTCD-GNAFDRTKSA-N
MW504.00 g/mol
LogP3.86
Rot. Bonds7

About (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride

(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride (PubChem CID 44529258) has the molecular formula C26H31ClFN3O4 and a molecular weight of 504.00 g/mol. Its IUPAC name is (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
PubChem CID44529258
Molecular FormulaC26H31ClFN3O4
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC Name(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C26H30FN3O4.ClH/c1-32-19-3-4-22-20(13-19)26(21(27)15-29-22)23(31)16-30-8-6-18(7-9-30)28-14-17-2-5-24-25(12-17)34-11-10-33-24;/h2-5,12-13,15,18,23,28,31H,6-11,14,16H2,1H3;1H/t23-;/m1./s1
InChIKeyNMLMNTBTEYOTCD-GNAFDRTKSA-N
XLogP3.86
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
The IUPAC name of (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride (CID 44529258) is (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride.
What is the SMILES notation for (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
The canonical SMILES for (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride is COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl.
What is the InChIKey of (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
The InChIKey is NMLMNTBTEYOTCD-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H30FN3O4.ClH/c1-32-19-3-4-22-20(13-19)26(21(27)15-29-22)23(31)16-30-8-6-18(7-9-30)28-14-17-2-5-24-25(12-17)34-11-10-33-24;/h2-5,12-13,15,18,23,28,31H,6-11,14,16H2,1H3;1H/t23-;/m1./s1.
What are the key properties of (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
(1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride has a molecular weight of 504.00 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride is sourced from PubChem (CID 44529258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).