tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate

C33H43N3O7S — CID 171082833

About tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 171082833) has the molecular formula C33H43N3O7S and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 171082833
• Molecular Formula: C33H43N3O7S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.28
• IUPAC Name: tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CCS(=O)(=O)c1ccc(OC2CC(OC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C33H43N3O7S/c1-6-44(39,40)24-7-8-28(26(17-24)27-20-35(5)30(37)29-25(27)9-12-34-29)42-22-15-21(16-22)41-23-18-33(19-23)10-13-36(14-11-33)31(38)43-32(2,3)4/h7-9,12,17,20-23,34H,6,10-11,13-16,18-19H2,1-5H3
• InChIKey: SQRFGIVYMNFNQK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate (CID 171082833) is tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate is CCS(=O)(=O)c1ccc(OC2CC(OC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is SQRFGIVYMNFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O7S/c1-6-44(39,40)24-7-8-28(26(17-24)27-20-35(5)30(37)29-25(27)9-12-34-29)42-22-15-21(16-22)41-23-18-33(19-23)10-13-36(14-11-33)31(38)43-32(2,3)4/h7-9,12,17,20-23,34H,6,10-11,13-16,18-19H2,1-5H3.

What are the key properties of tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 171082833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).