[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone

C29H27F3N4O5 — CID 143146454

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone (PubChem CID 143146454) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone
• PubChem CID: 143146454
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone
• SMILES: COc1ccc([C@H]2C[C@@]23[C@H](O)CCN3C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)cc1
• InChI: InChI=1S/C29H27F3N4O5/c1-39-16-5-3-15(4-6-16)19-13-28(19)23(37)11-12-36(28)27(38)25-21(14-33)41-26(35-25)18-7-9-20(40-2)24-17(18)8-10-22(34-24)29(30,31)32/h3-10,19,23,37H,11-14,33H2,1-2H3/t19-,23-,28+/m1/s1
• InChIKey: SVSSOCDTKVBNES-VZQQDINASA-N
• XLogP: 4.52
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone?

The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone (CID 143146454) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone?

The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone is COc1ccc([C@H]2C[C@@]23[C@H](O)CCN3C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)cc1.

What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone?

The InChIKey is SVSSOCDTKVBNES-VZQQDINASA-N. The full InChI is InChI=1S/C29H27F3N4O5/c1-39-16-5-3-15(4-6-16)19-13-28(19)23(37)11-12-36(28)27(38)25-21(14-33)41-26(35-25)18-7-9-20(40-2)24-17(18)8-10-22(34-24)29(30,31)32/h3-10,19,23,37H,11-14,33H2,1-2H3/t19-,23-,28+/m1/s1.

What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone?

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone has a molecular weight of 568.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone is sourced from PubChem (CID 143146454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).