tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H42N8O5S — CID 155067050

About tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155067050) has the molecular formula C30H42N8O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 155067050
• Molecular Formula: C30H42N8O5S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.30
• IUPAC Name: tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CS(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)N4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C30H42N8O5S/c1-29(2,3)43-28(41)38-18-30(19-38)11-14-36(15-12-30)27(40)34-21-6-5-13-37(17-21)23-16-32-24(25(31)39)26(35-23)33-20-7-9-22(10-8-20)44(4)42/h7-10,16,21H,5-6,11-15,17-19H2,1-4H3,(H2,31,39)(H,33,35)(H,34,40)
• InChIKey: MONWFHIOVAXIMT-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 163.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155067050) is tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CS(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)N4CCC5(CC4)CN(C(=O)OC(C)(C)C)C5)C3)cnc2C(N)=O)cc1.

What is the InChIKey of tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is MONWFHIOVAXIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O5S/c1-29(2,3)43-28(41)38-18-30(19-38)11-14-36(15-12-30)27(40)34-21-6-5-13-37(17-21)23-16-32-24(25(31)39)26(35-23)33-20-7-9-22(10-8-20)44(4)42/h7-10,16,21H,5-6,11-15,17-19H2,1-4H3,(H2,31,39)(H,33,35)(H,34,40).

What are the key properties of tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 626.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155067050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).