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

C28H39N5O5S — CID 133070750

IUPAC1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)C1
InChIInChI=1S/C28H39N5O5S/c1-39(36,37)32-15-10-24(21-32)33-20-23(19-30-33)26(34)31-16-12-28(13-17-31)11-5-4-8-22-7-2-3-9-25(22)38-18-6-14-29-27(28)35/h2-3,7,9,19-20,24H,4-6,8,10-18,21H2,1H3,(H,29,35)
InChIKeyXHXGCXGQLCPPLC-UHFFFAOYSA-N
MW557.72 g/mol
LogP2.62
Rot. Bonds3

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

1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133070750) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
PubChem CID133070750
Molecular FormulaC28H39N5O5S
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)C1
InChIInChI=1S/C28H39N5O5S/c1-39(36,37)32-15-10-24(21-32)33-20-23(19-30-33)26(34)31-16-12-28(13-17-31)11-5-4-8-22-7-2-3-9-25(22)38-18-6-14-29-27(28)35/h2-3,7,9,19-20,24H,4-6,8,10-18,21H2,1H3,(H,29,35)
InChIKeyXHXGCXGQLCPPLC-UHFFFAOYSA-N
XLogP2.62
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-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-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133070750) is 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-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-methylsulfonylpyrrolidin-3-yl)pyrazole-4-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-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is CS(=O)(=O)N1CCC(n2cc(C(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)C1.
What is the InChIKey of 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
The InChIKey is XHXGCXGQLCPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-39(36,37)32-15-10-24(21-32)33-20-23(19-30-33)26(34)31-16-12-28(13-17-31)11-5-4-8-22-7-2-3-9-25(22)38-18-6-14-29-27(28)35/h2-3,7,9,19-20,24H,4-6,8,10-18,21H2,1H3,(H,29,35).
What are the key properties of 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?
1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-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 557.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-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 133070750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).