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

C25H32FN5O2 — CID 135329081

IUPAC(2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O2/c1-5-17-11-20-15(3)22(25-27-16(4)30-33-25)24(29-23(20)21(26)12-17)31-8-6-18(10-14(31)2)28-19-7-9-32-13-19/h11-12,14,18-19,28H,5-10,13H2,1-4H3/t14-,18-,19+/m1/s1
InChIKeyIBNNDZWGYKPGEP-ZMYBRWDISA-N
MW453.56 g/mol
LogP4.34
Rot. Bonds5

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

(2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine (PubChem CID 135329081) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name(2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine
PubChem CID135329081
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name(2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine
SMILESCCc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O2/c1-5-17-11-20-15(3)22(25-27-16(4)30-33-25)24(29-23(20)21(26)12-17)31-8-6-18(10-14(31)2)28-19-7-9-32-13-19/h11-12,14,18-19,28H,5-10,13H2,1-4H3/t14-,18-,19+/m1/s1
InChIKeyIBNNDZWGYKPGEP-ZMYBRWDISA-N
XLogP4.34
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The IUPAC name of (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine (CID 135329081) is (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine.
What is the SMILES notation for (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The canonical SMILES for (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine is CCc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The InChIKey is IBNNDZWGYKPGEP-ZMYBRWDISA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-5-17-11-20-15(3)22(25-27-16(4)30-33-25)24(29-23(20)21(26)12-17)31-8-6-18(10-14(31)2)28-19-7-9-32-13-19/h11-12,14,18-19,28H,5-10,13H2,1-4H3/t14-,18-,19+/m1/s1.
What are the key properties of (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
(2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine has a molecular weight of 453.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-[(3S)-oxolan-3-yl]piperidin-4-amine is sourced from PubChem (CID 135329081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).