tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C33H39N5O5S — CID 164705168

About tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 164705168) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 164705168
• Molecular Formula: C33H39N5O5S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.27
• IUPAC Name: tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5)nc4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C33H39N5O5S/c1-23-6-9-25(10-7-23)44(41,42)38-16-12-26-27(21-35(5)30(39)29(26)38)24-8-11-28(34-20-24)37-19-15-33(22-37)13-17-36(18-14-33)31(40)43-32(2,3)4/h6-12,16,20-21H,13-15,17-19,22H2,1-5H3
• InChIKey: BPECSGUFMNZZGG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 106.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 164705168) is tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5)nc4)cn(C)c(=O)c32)cc1.

What is the InChIKey of tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is BPECSGUFMNZZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-23-6-9-25(10-7-23)44(41,42)38-16-12-26-27(21-35(5)30(39)29(26)38)24-8-11-28(34-20-24)37-19-15-33(22-37)13-17-36(18-14-33)31(40)43-32(2,3)4/h6-12,16,20-21H,13-15,17-19,22H2,1-5H3.

What are the key properties of tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 617.77 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 164705168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).