(7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C38H55BIN7O5 — CID 178106068

About (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178106068) has the molecular formula C38H55BIN7O5 and a molecular weight of 827.62 g/mol. Its IUPAC name is (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 178106068
• Molecular Formula: C38H55BIN7O5
• Molecular Weight: 827.62 g/mol
• Exact Mass: 827.34
• IUPAC Name: (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1nc(I)c2c(N3C[C@](C)(O)CC[C@@H]3CCB3OC(C)(C)C(C)(C)O3)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
• InChI: InChI=1S/C38H55BIN7O5/c1-23(26-13-11-21-45(26)7)47-34-28(31(40)43-47)33(46-22-37(6,49)19-15-24(46)16-20-39-51-35(2,3)36(4,5)52-39)41-32(42-34)29-25-12-10-18-38(30(25)50-44-29)17-9-8-14-27(38)48/h23-24,26,49H,8-22H2,1-7H3/t23-,24+,26-,37+,38+/m0/s1
• InChIKey: PGXYURFHMFKNKQ-DQSDPCROSA-N
• XLogP: 6.66
• TPSA: 131.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178106068) is (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@@H]([C@@H]1CCCN1C)n1nc(I)c2c(N3C[C@](C)(O)CC[C@@H]3CCB3OC(C)(C)C(C)(C)O3)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21.

What is the InChIKey of (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is PGXYURFHMFKNKQ-DQSDPCROSA-N. The full InChI is InChI=1S/C38H55BIN7O5/c1-23(26-13-11-21-45(26)7)47-34-28(31(40)43-47)33(46-22-37(6,49)19-15-24(46)16-20-39-51-35(2,3)36(4,5)52-39)41-32(42-34)29-25-12-10-18-38(30(25)50-44-29)17-9-8-14-27(38)48/h23-24,26,49H,8-22H2,1-7H3/t23-,24+,26-,37+,38+/m0/s1.

What are the key properties of (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 827.62 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178106068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).