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

C26H34FN5O2 — CID 135329028

IUPAC(3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)[C@@H](C)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C26H34FN5O2/c1-5-18-12-20-16(3)23(26-28-17(4)31-34-26)25(30-24(20)21(27)13-18)32-9-6-22(15(2)14-32)29-19-7-10-33-11-8-19/h12-13,15,19,22,29H,5-11,14H2,1-4H3/t15-,22+/m0/s1
InChIKeyUHJLUTDGXXGELH-OYHNWAKOSA-N
MW467.59 g/mol
LogP4.59
Rot. Bonds5

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

(3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329028) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329028
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC Name(3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)[C@@H](C)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C26H34FN5O2/c1-5-18-12-20-16(3)23(26-28-17(4)31-34-26)25(30-24(20)21(27)13-18)32-9-6-22(15(2)14-32)29-19-7-10-33-11-8-19/h12-13,15,19,22,29H,5-11,14H2,1-4H3/t15-,22+/m0/s1
InChIKeyUHJLUTDGXXGELH-OYHNWAKOSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 135329028) is (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine is CCc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)[C@@H](C)C3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is UHJLUTDGXXGELH-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-18-12-20-16(3)23(26-28-17(4)31-34-26)25(30-24(20)21(27)13-18)32-9-6-22(15(2)14-32)29-19-7-10-33-11-8-19/h12-13,15,19,22,29H,5-11,14H2,1-4H3/t15-,22+/m0/s1.
What are the key properties of (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine?
(3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 467.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).