(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C44H48N6O5Si — CID 23759435

About (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759435) has the molecular formula C44H48N6O5Si and a molecular weight of 768.99 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23759435
• Molecular Formula: C44H48N6O5Si
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.35
• IUPAC Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5N=C(c6ccccc6)CCC5=O)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C44H48N6O5Si/c1-30-42(56(3,4)36-18-16-35(54-2)17-19-36)40(23-25-48-29-33(24-26-51)45-47-48)55-44(30)37-27-34(50-41(52)22-20-38(46-50)32-13-9-6-10-14-32)15-21-39(37)49(43(44)53)28-31-11-7-5-8-12-31/h5-19,21,27,29-30,40,42,51H,20,22-26,28H2,1-4H3/t30-,40+,42-,44+/m0/s1
• InChIKey: LMPRSMCEJAODOF-ZNXNCRAASA-N
• XLogP: 6.21
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
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 (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23759435) is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5N=C(c6ccccc6)CCC5=O)cc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is LMPRSMCEJAODOF-ZNXNCRAASA-N. The full InChI is InChI=1S/C44H48N6O5Si/c1-30-42(56(3,4)36-18-16-35(54-2)17-19-36)40(23-25-48-29-33(24-26-51)45-47-48)55-44(30)37-27-34(50-41(52)22-20-38(46-50)32-13-9-6-10-14-32)15-21-39(37)49(43(44)53)28-31-11-7-5-8-12-31/h5-19,21,27,29-30,40,42,51H,20,22-26,28H2,1-4H3/t30-,40+,42-,44+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 768.99 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).