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

C25H32FN5O3 — CID 137434457

IUPAC(2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-14-11-18(28-17-6-9-33-10-7-17)5-8-31(14)24-22(25-27-16(3)30-34-25)15(2)20-12-19(32-4)13-21(26)23(20)29-24/h12-14,17-18,28H,5-11H2,1-4H3/t14-,18+/m0/s1
InChIKeyXLWPXFVHZRSFMH-KBXCAEBGSA-N
MW469.56 g/mol
LogP4.18
Rot. Bonds5

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

(2S,4R)-1-[8-fluoro-6-methoxy-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 137434457) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S,4R)-1-[8-fluoro-6-methoxy-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(2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID137434457
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name(2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-14-11-18(28-17-6-9-33-10-7-17)5-8-31(14)24-22(25-27-16(3)30-34-25)15(2)20-12-19(32-4)13-21(26)23(20)29-24/h12-14,17-18,28H,5-11H2,1-4H3/t14-,18+/m0/s1
InChIKeyXLWPXFVHZRSFMH-KBXCAEBGSA-N
XLogP4.18
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[8-fluoro-6-methoxy-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 (2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 137434457) is (2S,4R)-1-[8-fluoro-6-methoxy-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 (2S,4R)-1-[8-fluoro-6-methoxy-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 (2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is COc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@@H]3C)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (2S,4R)-1-[8-fluoro-6-methoxy-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 XLWPXFVHZRSFMH-KBXCAEBGSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-14-11-18(28-17-6-9-33-10-7-17)5-8-31(14)24-22(25-27-16(3)30-34-25)15(2)20-12-19(32-4)13-21(26)23(20)29-24/h12-14,17-18,28H,5-11H2,1-4H3/t14-,18+/m0/s1.
What are the key properties of (2S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
(2S,4R)-1-[8-fluoro-6-methoxy-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 469.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[8-fluoro-6-methoxy-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 137434457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).