1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C31H38ClFN6O7S — CID 156649922

About 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 156649922) has the molecular formula C31H38ClFN6O7S and a molecular weight of 693.20 g/mol. Its IUPAC name is 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 156649922
• Molecular Formula: C31H38ClFN6O7S
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.22
• IUPAC Name: 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: COC(=O)CCS(=O)(=O)NCC(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C31H38ClFN6O7S/c1-21(18-35-47(43,44)16-8-28(40)45-2)46-30(42)37-14-9-31(10-15-37)23-7-12-34-19-26(23)39(29(31)41)20-27-36-24-17-22(32)5-6-25(24)38(27)13-4-3-11-33/h5-7,12,17,19,21,35H,3-4,8-11,13-16,18,20H2,1-2H3
• InChIKey: QIEDMWOLNLBQDG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 153.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 156649922) is 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is COC(=O)CCS(=O)(=O)NCC(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12.

What is the InChIKey of 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is QIEDMWOLNLBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6O7S/c1-21(18-35-47(43,44)16-8-28(40)45-2)46-30(42)37-14-9-31(10-15-37)23-7-12-34-19-26(23)39(29(31)41)20-27-36-24-17-22(32)5-6-25(24)38(27)13-4-3-11-33/h5-7,12,17,19,21,35H,3-4,8-11,13-16,18,20H2,1-2H3.

What are the key properties of 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 693.20 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 156649922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).