(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one

C25H25F3N4O6 — CID 143146891

IUPAC(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one
SMILESCCO[C@H]1C(=O)[C@@]12CC(C)(O)CN2C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C25H25F3N4O6/c1-4-37-20-19(33)24(20)10-23(2,35)11-32(24)22(34)18-15(9-29)38-21(31-18)13-5-7-14(36-3)17-12(13)6-8-16(30-17)25(26,27)28/h5-8,20,35H,4,9-11,29H2,1-3H3/t20-,23?,24-/m0/s1
InChIKeyVXBWZIMSTTVLLL-PXTRNLTBSA-N
MW534.49 g/mol
LogP2.70
Rot. Bonds6

About (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one

(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one (PubChem CID 143146891) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one.

Molecular Properties

Compound Name(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one
PubChem CID143146891
Molecular FormulaC25H25F3N4O6
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one
SMILESCCO[C@H]1C(=O)[C@@]12CC(C)(O)CN2C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C25H25F3N4O6/c1-4-37-20-19(33)24(20)10-23(2,35)11-32(24)22(34)18-15(9-29)38-21(31-18)13-5-7-14(36-3)17-12(13)6-8-16(30-17)25(26,27)28/h5-8,20,35H,4,9-11,29H2,1-3H3/t20-,23?,24-/m0/s1
InChIKeyVXBWZIMSTTVLLL-PXTRNLTBSA-N
XLogP2.70
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one?
The IUPAC name of (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one (CID 143146891) is (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one.
What is the SMILES notation for (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one?
The canonical SMILES for (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one is CCO[C@H]1C(=O)[C@@]12CC(C)(O)CN2C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN.
What is the InChIKey of (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one?
The InChIKey is VXBWZIMSTTVLLL-PXTRNLTBSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-4-37-20-19(33)24(20)10-23(2,35)11-32(24)22(34)18-15(9-29)38-21(31-18)13-5-7-14(36-3)17-12(13)6-8-16(30-17)25(26,27)28/h5-8,20,35H,4,9-11,29H2,1-3H3/t20-,23?,24-/m0/s1.
What are the key properties of (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one?
(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one has a molecular weight of 534.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one is sourced from PubChem (CID 143146891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).