1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine

C26H32FN5O2 — CID 137434143

IUPAC1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(N[C@@H]4CCOC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1
InChIInChI=1S/C26H32FN5O2/c1-15-21-12-18(17-4-3-5-17)13-22(27)24(21)30-25(23(15)26-28-16(2)31-34-26)32-9-6-19(7-10-32)29-20-8-11-33-14-20/h12-13,17,19-20,29H,3-11,14H2,1-2H3/t20-/m1/s1
InChIKeyHXZSQLNGDLWNDY-HXUWFJFHSA-N
MW465.57 g/mol
LogP4.66
Rot. Bonds5

About 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine

1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine (PubChem CID 137434143) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
PubChem CID137434143
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(N[C@@H]4CCOC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1
InChIInChI=1S/C26H32FN5O2/c1-15-21-12-18(17-4-3-5-17)13-22(27)24(21)30-25(23(15)26-28-16(2)31-34-26)32-9-6-19(7-10-32)29-20-8-11-33-14-20/h12-13,17,19-20,29H,3-11,14H2,1-2H3/t20-/m1/s1
InChIKeyHXZSQLNGDLWNDY-HXUWFJFHSA-N
XLogP4.66
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine?
The IUPAC name of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine (CID 137434143) is 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine is Cc1noc(-c2c(N3CCC(N[C@@H]4CCOC4)CC3)nc3c(F)cc(C4CCC4)cc3c2C)n1.
What is the InChIKey of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine?
The InChIKey is HXZSQLNGDLWNDY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-15-21-12-18(17-4-3-5-17)13-22(27)24(21)30-25(23(15)26-28-16(2)31-34-26)32-9-6-19(7-10-32)29-20-8-11-33-14-20/h12-13,17,19-20,29H,3-11,14H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine?
1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine has a molecular weight of 465.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclobutyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxolan-3-yl]piperidin-4-amine is sourced from PubChem (CID 137434143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).