ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate

C28H29ClN4O6S — CID 11753561

About ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate

ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate (PubChem CID 11753561) has the molecular formula C28H29ClN4O6S and a molecular weight of 585.08 g/mol. Its IUPAC name is ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
• PubChem CID: 11753561
• Molecular Formula: C28H29ClN4O6S
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.15
• IUPAC Name: ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
• SMILES: CCOC(=O)C12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
• InChI: InChI=1S/C28H29ClN4O6S/c1-2-38-26(35)28-19-32(40(36,37)24-6-4-20-15-22(29)5-3-21(20)16-24)17-25(34)33(28)18-27(39-28)9-13-31(14-10-27)23-7-11-30-12-8-23/h3-8,11-12,15-16H,2,9-10,13-14,17-19H2,1H3
• InChIKey: XATFMGXNOANPHJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 109.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate?

The IUPAC name of ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate (CID 11753561) is ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate.

What is the SMILES notation for ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate?

The canonical SMILES for ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate is CCOC(=O)C12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2.

What is the InChIKey of ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate?

The InChIKey is XATFMGXNOANPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O6S/c1-2-38-26(35)28-19-32(40(36,37)24-6-4-20-15-22(29)5-3-21(20)16-24)17-25(34)33(28)18-27(39-28)9-13-31(14-10-27)23-7-11-30-12-8-23/h3-8,11-12,15-16H,2,9-10,13-14,17-19H2,1H3.

What are the key properties of ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate?

ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate is sourced from PubChem (CID 11753561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).