4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C44H51N9O5S — CID 174299583

About 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 174299583) has the molecular formula C44H51N9O5S and a molecular weight of 818.02 g/mol. Its IUPAC name is 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 174299583
• Molecular Formula: C44H51N9O5S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.37
• IUPAC Name: 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2ccc(N3CCC(CN4CCC5(CC4)CN(c4cccc(SNc6noc7cc(Cn8cccn8)cc(OC)c67)c4)C5)C3)cc2C1=O
• InChI: InChI=1S/C44H51N9O5S/c1-45-40(55)10-9-35(27-54)53-26-32-7-8-34(22-37(32)43(53)56)50-16-11-30(24-50)23-49-17-12-44(13-18-49)28-51(29-44)33-5-3-6-36(21-33)59-48-42-41-38(57-2)19-31(20-39(41)58-47-42)25-52-15-4-14-46-52/h3-8,14-15,19-22,27,30,35H,9-13,16-18,23-26,28-29H2,1-2H3,(H,45,55)(H,47,48)
• InChIKey: SVLDEZAUCLYWRW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 174299583) is 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2ccc(N3CCC(CN4CCC5(CC4)CN(c4cccc(SNc6noc7cc(Cn8cccn8)cc(OC)c67)c4)C5)C3)cc2C1=O.

What is the InChIKey of 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is SVLDEZAUCLYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N9O5S/c1-45-40(55)10-9-35(27-54)53-26-32-7-8-34(22-37(32)43(53)56)50-16-11-30(24-50)23-49-17-12-44(13-18-49)28-51(29-44)33-5-3-6-36(21-33)59-48-42-41-38(57-2)19-31(20-39(41)58-47-42)25-52-15-4-14-46-52/h3-8,14-15,19-22,27,30,35H,9-13,16-18,23-26,28-29H2,1-2H3,(H,45,55)(H,47,48).

What are the key properties of 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 818.02 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 174299583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).