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

C26H34FN5O2 — CID 135329040

IUPAC(2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C26H34FN5O2/c1-5-18-13-21-16(3)23(26-28-17(4)31-34-26)25(30-24(21)22(27)14-18)32-9-6-20(12-15(32)2)29-19-7-10-33-11-8-19/h13-15,19-20,29H,5-12H2,1-4H3/t15-,20+/m1/s1
InChIKeyPHWLVLLLTAYXDP-QRWLVFNGSA-N
MW467.59 g/mol
LogP4.73
Rot. Bonds5

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

(2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329040) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name(2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329040
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name(2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C26H34FN5O2/c1-5-18-13-21-16(3)23(26-28-17(4)31-34-26)25(30-24(21)22(27)14-18)32-9-6-20(12-15(32)2)29-19-7-10-33-11-8-19/h13-15,19-20,29H,5-12H2,1-4H3/t15-,20+/m1/s1
InChIKeyPHWLVLLLTAYXDP-QRWLVFNGSA-N
XLogP4.73
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 135329040) is (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is CCc1cc(F)c2nc(N3CC[C@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is PHWLVLLLTAYXDP-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-18-13-21-16(3)23(26-28-17(4)31-34-26)25(30-24(21)22(27)14-18)32-9-6-20(12-15(32)2)29-19-7-10-33-11-8-19/h13-15,19-20,29H,5-12H2,1-4H3/t15-,20+/m1/s1.
What are the key properties of (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
(2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 467.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).