(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one

C42H44N6O5Si — CID 23844669

About (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23844669) has the molecular formula C42H44N6O5Si and a molecular weight of 740.94 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23844669
• Molecular Formula: C42H44N6O5Si
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.31
• IUPAC Name: (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4ccc(-n5ncc6ccccc6c5=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C42H44N6O5Si/c1-27-39(54(4,5)32-18-16-31(52-3)17-19-32)38(21-22-47-25-36(44-45-47)34(26-49)28-11-7-6-8-12-28)53-42(27)35-23-30(15-20-37(35)46(2)41(42)51)48-40(50)33-14-10-9-13-29(33)24-43-48/h6-20,23-25,27,34,38-39,49H,21-22,26H2,1-5H3/t27-,34?,38+,39-,42+/m1/s1
• InChIKey: FFWVIFPQNRDPSK-WTTXTMJBSA-N
• XLogP: 5.39
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23844669) is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4ccc(-n5ncc6ccccc6c5=O)cc43)[C@@H]2C)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is FFWVIFPQNRDPSK-WTTXTMJBSA-N. The full InChI is InChI=1S/C42H44N6O5Si/c1-27-39(54(4,5)32-18-16-31(52-3)17-19-32)38(21-22-47-25-36(44-45-47)34(26-49)28-11-7-6-8-12-28)53-42(27)35-23-30(15-20-37(35)46(2)41(42)51)48-40(50)33-14-10-9-13-29(33)24-43-48/h6-20,23-25,27,34,38-39,49H,21-22,26H2,1-5H3/t27-,34?,38+,39-,42+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 740.94 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).