3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione

C44H49N9O6S — CID 170631447

About 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione

3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione (PubChem CID 170631447) has the molecular formula C44H49N9O6S and a molecular weight of 832.00 g/mol. Its IUPAC name is 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione
• PubChem CID: 170631447
• Molecular Formula: C44H49N9O6S
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.35
• IUPAC Name: 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione
• SMILES: COc1c(SNc2noc3cc(Cn4cccn4)cc(OC)c23)cccc1N1CC2(CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
• InChI: InChI=1S/C44H49N9O6S/c1-57-35-19-29(24-52-15-4-14-45-52)20-36-39(35)41(47-59-36)48-60-37-6-3-5-33(40(37)58-2)51-26-44(27-51)12-17-49(18-13-44)22-28-11-16-50(23-28)31-7-8-32-30(21-31)25-53(43(32)56)34-9-10-38(54)46-42(34)55/h3-8,14-15,19-21,28,34H,9-13,16-18,22-27H2,1-2H3,(H,47,48)(H,46,54,55)
• InChIKey: XMSQBRIEZXLJHZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 150.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione (CID 170631447) is 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione is COc1c(SNc2noc3cc(Cn4cccn4)cc(OC)c23)cccc1N1CC2(CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1.

What is the InChIKey of 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione?

The InChIKey is XMSQBRIEZXLJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O6S/c1-57-35-19-29(24-52-15-4-14-45-52)20-36-39(35)41(47-59-36)48-60-37-6-3-5-33(40(37)58-2)51-26-44(27-51)12-17-49(18-13-44)22-28-11-16-50(23-28)31-7-8-32-30(21-31)25-53(43(32)56)34-9-10-38(54)46-42(34)55/h3-8,14-15,19-21,28,34H,9-13,16-18,22-27H2,1-2H3,(H,47,48)(H,46,54,55).

What are the key properties of 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione?

3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione has a molecular weight of 832.00 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[2-[2-methoxy-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]piperidine-2,6-dione is sourced from PubChem (CID 170631447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).