5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one

C27H25ClN6O2S — CID 167307699

About 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one

5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one (PubChem CID 167307699) has the molecular formula C27H25ClN6O2S and a molecular weight of 533.06 g/mol. Its IUPAC name is 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
• PubChem CID: 167307699
• Molecular Formula: C27H25ClN6O2S
• Molecular Weight: 533.06 g/mol
• Exact Mass: 532.14
• IUPAC Name: 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
• SMILES: CC(=O)Cn1cnc2ccc(Sc3cnc(N4CCC5(CC4)Cc4cccnc4C5)cn3)c(Cl)c2c1=O
• InChI: InChI=1S/C27H25ClN6O2S/c1-17(35)15-34-16-32-19-4-5-21(25(28)24(19)26(34)36)37-23-14-30-22(13-31-23)33-9-6-27(7-10-33)11-18-3-2-8-29-20(18)12-27/h2-5,8,13-14,16H,6-7,9-12,15H2,1H3
• InChIKey: OACJCJQGOXJARL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 93.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.06
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The IUPAC name of 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one (CID 167307699) is 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one.

What is the SMILES notation for 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The canonical SMILES for 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one is CC(=O)Cn1cnc2ccc(Sc3cnc(N4CCC5(CC4)Cc4cccnc4C5)cn3)c(Cl)c2c1=O.

What is the InChIKey of 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

The InChIKey is OACJCJQGOXJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2S/c1-17(35)15-34-16-32-19-4-5-21(25(28)24(19)26(34)36)37-23-14-30-22(13-31-23)33-9-6-27(7-10-33)11-18-3-2-8-29-20(18)12-27/h2-5,8,13-14,16H,6-7,9-12,15H2,1H3.

What are the key properties of 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one?

5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one has a molecular weight of 533.06 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 167307699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).