(1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride

C25H30ClFN4O4 — CID 44528667

IUPAC(1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C25H29FN4O4.ClH/c1-32-18-2-3-21-19(11-18)25(20(26)13-29-21)22(31)15-30-6-4-16(5-7-30)27-12-17-10-23-24(14-28-17)34-9-8-33-23;/h2-3,10-11,13-14,16,22,27,31H,4-9,12,15H2,1H3;1H/t22-;/m1./s1
InChIKeyHBKFAOSLGSKLRV-VZYDHVRKSA-N
MW504.99 g/mol
LogP3.26
Rot. Bonds7

About (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride

(1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride (PubChem CID 44528667) has the molecular formula C25H30ClFN4O4 and a molecular weight of 504.99 g/mol. Its IUPAC name is (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
PubChem CID44528667
Molecular FormulaC25H30ClFN4O4
Molecular Weight504.99 g/mol
Exact Mass504.19
IUPAC Name(1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C25H29FN4O4.ClH/c1-32-18-2-3-21-19(11-18)25(20(26)13-29-21)22(31)15-30-6-4-16(5-7-30)27-12-17-10-23-24(14-28-17)34-9-8-33-23;/h2-3,10-11,13-14,16,22,27,31H,4-9,12,15H2,1H3;1H/t22-;/m1./s1
InChIKeyHBKFAOSLGSKLRV-VZYDHVRKSA-N
XLogP3.26
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride (CID 44528667) is (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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]dioxino[2,3-c]pyridin-7-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]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride is COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl.
What is the InChIKey of (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
The InChIKey is HBKFAOSLGSKLRV-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H29FN4O4.ClH/c1-32-18-2-3-21-19(11-18)25(20(26)13-29-21)22(31)15-30-6-4-16(5-7-30)27-12-17-10-23-24(14-28-17)34-9-8-33-23;/h2-3,10-11,13-14,16,22,27,31H,4-9,12,15H2,1H3;1H/t22-;/m1./s1.
What are the key properties of (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride?
(1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride has a molecular weight of 504.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol;hydrochloride is sourced from PubChem (CID 44528667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).