3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C40H52N6O4Si — CID 23817402

About 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 23817402) has the molecular formula C40H52N6O4Si and a molecular weight of 708.98 g/mol. Its IUPAC name is 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 23817402
• Molecular Formula: C40H52N6O4Si
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.38
• IUPAC Name: 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1cccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
• InChI: InChI=1S/C40H52N6O4Si/c1-29-36(50-37(38(29)51(2,3)49)19-24-44-26-35(42-43-44)34(27-47)31-12-6-4-7-13-31)18-17-30-11-10-16-33(25-30)45-28-46(32-14-8-5-9-15-32)40(39(45)48)20-22-41-23-21-40/h4-16,25-26,29,34,36-38,41,47,49H,17-24,27-28H2,1-3H3/t29-,34?,36+,37-,38+/m1/s1
• InChIKey: ZBDSZKNMYXGNKV-XAEIWWSSSA-N
• XLogP: 5.33
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 23817402) is 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1cccc(N2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.

What is the InChIKey of 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ZBDSZKNMYXGNKV-XAEIWWSSSA-N. The full InChI is InChI=1S/C40H52N6O4Si/c1-29-36(50-37(38(29)51(2,3)49)19-24-44-26-35(42-43-44)34(27-47)31-12-6-4-7-13-31)18-17-30-11-10-16-33(25-30)45-28-46(32-14-8-5-9-15-32)40(39(45)48)20-22-41-23-21-40/h4-16,25-26,29,34,36-38,41,47,49H,17-24,27-28H2,1-3H3/t29-,34?,36+,37-,38+/m1/s1.

What are the key properties of 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 708.98 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 23817402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).