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

C26H34FN5O2 — CID 176715488

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

(3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine (PubChem CID 176715488) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine
• PubChem CID: 176715488
• Molecular Formula: C26H34FN5O2
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.27
• IUPAC Name: (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine
• SMILES: CCc1cc(F)c2nc(N3CC[C@](C)(NCC4CCOCC4)C3)c(-c3nc(C)no3)c(C)c2c1
• InChI: InChI=1S/C26H34FN5O2/c1-5-18-12-20-16(2)22(25-29-17(3)31-34-25)24(30-23(20)21(27)13-18)32-9-8-26(4,15-32)28-14-19-6-10-33-11-7-19/h12-13,19,28H,5-11,14-15H2,1-4H3/t26-/m0/s1
• InChIKey: QYMIPCBDJKSAJE-SANMLTNESA-N
• XLogP: 4.59
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine?

The IUPAC name of (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine (CID 176715488) is (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine.

What is the SMILES notation for (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine?

The canonical SMILES for (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine is CCc1cc(F)c2nc(N3CC[C@](C)(NCC4CCOCC4)C3)c(-c3nc(C)no3)c(C)c2c1.

What is the InChIKey of (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine?

The InChIKey is QYMIPCBDJKSAJE-SANMLTNESA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-18-12-20-16(2)22(25-29-17(3)31-34-25)24(30-23(20)21(27)13-18)32-9-8-26(4,15-32)28-14-19-6-10-33-11-7-19/h12-13,19,28H,5-11,14-15H2,1-4H3/t26-/m0/s1.

What are the key properties of (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine?

(3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine has a molecular weight of 467.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-3-methyl-N-(oxan-4-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 176715488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).