1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C30H43N5O5S — CID 133070882

About 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133070882) has the molecular formula C30H43N5O5S and a molecular weight of 585.77 g/mol. Its IUPAC name is 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133070882
• Molecular Formula: C30H43N5O5S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.30
• IUPAC Name: 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: Cc1nn(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1
• InChI: InChI=1S/C30H43N5O5S/c1-23-27(22-33(2)32-23)41(38,39)35-17-7-11-25(21-35)28(36)34-18-14-30(15-19-34)13-6-5-10-24-9-3-4-12-26(24)40-20-8-16-31-29(30)37/h3-4,9,12,22,25H,5-8,10-11,13-21H2,1-2H3,(H,31,37)
• InChIKey: RIXKWPPWVIXECJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The IUPAC name of 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133070882) is 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

What is the SMILES notation for 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is Cc1nn(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1.

What is the InChIKey of 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The InChIKey is RIXKWPPWVIXECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5S/c1-23-27(22-33(2)32-23)41(38,39)35-17-7-11-25(21-35)28(36)34-18-14-30(15-19-34)13-6-5-10-24-9-3-4-12-26(24)40-20-8-16-31-29(30)37/h3-4,9,12,22,25H,5-8,10-11,13-21H2,1-2H3,(H,31,37).

What are the key properties of 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 585.77 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133070882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).