ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate

C28H27N5O5 — CID 140936477

About ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate (PubChem CID 140936477) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate
• PubChem CID: 140936477
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(-c2cc3cc(-c4c(C)noc4C)c(OC)cc3n(Cc3ccccn3)c2=O)cn1
• InChI: InChI=1S/C28H27N5O5/c1-5-37-26(34)16-32-14-20(13-30-32)22-10-19-11-23(27-17(2)31-38-18(27)3)25(36-4)12-24(19)33(28(22)35)15-21-8-6-7-9-29-21/h6-14H,5,15-16H2,1-4H3
• InChIKey: HPFFTVVZHOHFFV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate (CID 140936477) is ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc3cc(-c4c(C)noc4C)c(OC)cc3n(Cc3ccccn3)c2=O)cn1.

What is the InChIKey of ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate?

The InChIKey is HPFFTVVZHOHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-5-37-26(34)16-32-14-20(13-30-32)22-10-19-11-23(27-17(2)31-38-18(27)3)25(36-4)12-24(19)33(28(22)35)15-21-8-6-7-9-29-21/h6-14H,5,15-16H2,1-4H3.

What are the key properties of ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate?

ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate has a molecular weight of 513.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 140936477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).