1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride

C25H30Cl3FN4O4 — CID 10099642

IUPAC1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl.Cl
InChIInChI=1S/C25H28ClFN4O4.2ClH/c1-33-17-9-18-24(19(26)12-30-25(18)20(27)10-17)21(32)14-31-4-2-15(3-5-31)28-11-16-8-22-23(13-29-16)35-7-6-34-22;;/h8-10,12-13,15,21,28,32H,2-7,11,14H2,1H3;2*1H
InChIKeyNZSNITLOWRYFLY-UHFFFAOYSA-N
MW575.90 g/mol
LogP4.33
Rot. Bonds7

About 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride

1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride (PubChem CID 10099642) has the molecular formula C25H30Cl3FN4O4 and a molecular weight of 575.90 g/mol. Its IUPAC name is 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride
PubChem CID10099642
Molecular FormulaC25H30Cl3FN4O4
Molecular Weight575.90 g/mol
Exact Mass574.13
IUPAC Name1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl.Cl
InChIInChI=1S/C25H28ClFN4O4.2ClH/c1-33-17-9-18-24(19(26)12-30-25(18)20(27)10-17)21(32)14-31-4-2-15(3-5-31)28-11-16-8-22-23(13-29-16)35-7-6-34-22;;/h8-10,12-13,15,21,28,32H,2-7,11,14H2,1H3;2*1H
InChIKeyNZSNITLOWRYFLY-UHFFFAOYSA-N
XLogP4.33
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride (CID 10099642) is 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride is COc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.Cl.Cl.
What is the InChIKey of 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride?
The InChIKey is NZSNITLOWRYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O4.2ClH/c1-33-17-9-18-24(19(26)12-30-25(18)20(27)10-17)21(32)14-31-4-2-15(3-5-31)28-11-16-8-22-23(13-29-16)35-7-6-34-22;;/h8-10,12-13,15,21,28,32H,2-7,11,14H2,1H3;2*1H.
What are the key properties of 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride?
1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride has a molecular weight of 575.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 10099642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).