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

C27H36FN5O2 — CID 135329096

IUPAC(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(C)C)cc3c2C)n1
InChIInChI=1S/C27H36FN5O2/c1-15(2)19-13-22-17(4)24(27-29-18(5)32-35-27)26(31-25(22)23(28)14-19)33-9-6-21(12-16(33)3)30-20-7-10-34-11-8-20/h13-16,20-21,30H,6-12H2,1-5H3/t16-,21-/m1/s1
InChIKeyORRSRRSLCKSWQK-IIBYNOLFSA-N
MW481.62 g/mol
LogP5.29
Rot. Bonds5

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

(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329096) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329096
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(C)C)cc3c2C)n1
InChIInChI=1S/C27H36FN5O2/c1-15(2)19-13-22-17(4)24(27-29-18(5)32-35-27)26(31-25(22)23(28)14-19)33-9-6-21(12-16(33)3)30-20-7-10-34-11-8-20/h13-16,20-21,30H,6-12H2,1-5H3/t16-,21-/m1/s1
InChIKeyORRSRRSLCKSWQK-IIBYNOLFSA-N
XLogP5.29
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-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 (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 135329096) is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is Cc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(C)C)cc3c2C)n1.
What is the InChIKey of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is ORRSRRSLCKSWQK-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-15(2)19-13-22-17(4)24(27-29-18(5)32-35-27)26(31-25(22)23(28)14-19)33-9-6-21(12-16(33)3)30-20-7-10-34-11-8-20/h13-16,20-21,30H,6-12H2,1-5H3/t16-,21-/m1/s1.
What are the key properties of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 481.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).