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

C25H32FN5O3 — CID 137434144

IUPAC(3S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)[C@@H](C)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-14-13-31(8-5-21(14)28-17-6-9-33-10-7-17)24-22(25-27-16(3)30-34-25)15(2)19-11-18(32-4)12-20(26)23(19)29-24/h11-12,14,17,21,28H,5-10,13H2,1-4H3/t14-,21+/m0/s1
InChIKeyVLZOJGGBUOEYDR-LHSJRXKWSA-N
MW469.56 g/mol
LogP4.03
Rot. Bonds5

About (3S,4R)-1-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-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 137434144) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is (3S,4R)-1-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID137434144
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name(3S,4R)-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)[C@@H](C)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-14-13-31(8-5-21(14)28-17-6-9-33-10-7-17)24-22(25-27-16(3)30-34-25)15(2)19-11-18(32-4)12-20(26)23(19)29-24/h11-12,14,17,21,28H,5-10,13H2,1-4H3/t14-,21+/m0/s1
InChIKeyVLZOJGGBUOEYDR-LHSJRXKWSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-1-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 137434144) is (3S,4R)-1-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-yl)piperidin-4-amine is COc1cc(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-[8-fluoro-6-methoxy-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 VLZOJGGBUOEYDR-LHSJRXKWSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-14-13-31(8-5-21(14)28-17-6-9-33-10-7-17)24-22(25-27-16(3)30-34-25)15(2)19-11-18(32-4)12-20(26)23(19)29-24/h11-12,14,17,21,28H,5-10,13H2,1-4H3/t14-,21+/m0/s1.
What are the key properties of (3S,4R)-1-[8-fluoro-6-methoxy-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-[8-fluoro-6-methoxy-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 469.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[8-fluoro-6-methoxy-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 137434144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).