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

C47H52N6O7Si — CID 23844674

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

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23844674) has the molecular formula C47H52N6O7Si and a molecular weight of 841.05 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23844674
• Molecular Formula: C47H52N6O7Si
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.37
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(-n3ncc4ccccc4c3=O)ccc21
• InChI: InChI=1S/C47H52N6O7Si/c1-31-44(61(4,5)36-21-19-35(58-2)20-22-36)42(24-26-51-29-40(49-50-51)38(30-54)32-13-7-6-8-14-32)60-47(31)39-27-34(53-45(56)37-16-10-9-15-33(37)28-48-53)18-23-41(39)52(46(47)57)25-12-11-17-43(55)59-3/h6-10,13-16,18-23,27-29,31,38,42,44,54H,11-12,17,24-26,30H2,1-5H3/t31-,38?,42+,44-,47+/m1/s1
• InChIKey: HIQWHPAKKQIHBZ-IPLDCTKLSA-N
• XLogP: 6.11
• TPSA: 150.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23844674) is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(-n3ncc4ccccc4c3=O)ccc21.

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

The InChIKey is HIQWHPAKKQIHBZ-IPLDCTKLSA-N. The full InChI is InChI=1S/C47H52N6O7Si/c1-31-44(61(4,5)36-21-19-35(58-2)20-22-36)42(24-26-51-29-40(49-50-51)38(30-54)32-13-7-6-8-14-32)60-47(31)39-27-34(53-45(56)37-16-10-9-15-33(37)28-48-53)18-23-41(39)52(46(47)57)25-12-11-17-43(55)59-3/h6-10,13-16,18-23,27-29,31,38,42,44,54H,11-12,17,24-26,30H2,1-5H3/t31-,38?,42+,44-,47+/m1/s1.

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

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 841.05 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23844674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).