(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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one

C42H44N6O5Si — CID 23845851

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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845851) has the molecular formula C42H44N6O5Si and a molecular weight of 740.94 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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845851
• Molecular Formula: C42H44N6O5Si
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.31
• 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-(1-oxophthalazin-2-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(-n5ncc6ccccc6c5=O)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C42H44N6O5Si/c1-28-39(54(3,4)34-17-15-33(52-2)16-18-34)38(20-22-46-27-31(21-23-49)44-45-46)53-42(28)36-24-32(48-40(50)35-13-9-8-12-30(35)25-43-48)14-19-37(36)47(41(42)51)26-29-10-6-5-7-11-29/h5-19,24-25,27-28,38-39,49H,20-23,26H2,1-4H3/t28-,38+,39-,42+/m0/s1
• InChIKey: WASXNLBQOILJFV-RRCVFHKYSA-N
• XLogP: 5.37
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	5.37
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 (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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23845851) 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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-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(-n5ncc6ccccc6c5=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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is WASXNLBQOILJFV-RRCVFHKYSA-N. The full InChI is InChI=1S/C42H44N6O5Si/c1-28-39(54(3,4)34-17-15-33(52-2)16-18-34)38(20-22-46-27-31(21-23-49)44-45-46)53-42(28)36-24-32(48-40(50)35-13-9-8-12-30(35)25-43-48)14-19-37(36)47(41(42)51)26-29-10-6-5-7-11-29/h5-19,24-25,27-28,38-39,49H,20-23,26H2,1-4H3/t28-,38+,39-,42+/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-(1-oxophthalazin-2-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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 740.94 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).