(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C48H50N6O6Si — CID 23758965

IUPAC(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)N(Cc4cccc(-n5[nH]c6ccccc6c5=O)c4)c4ccc(OC)cc43)[C@H]2C)cc1
InChIInChI=1S/C48H50N6O6Si/c1-31-45(61(4,5)37-21-18-35(58-2)19-22-37)44(24-25-52-29-42(49-51-52)39(30-55)33-13-7-6-8-14-33)60-48(31)40-27-36(59-3)20-23-43(40)53(47(48)57)28-32-12-11-15-34(26-32)54-46(56)38-16-9-10-17-41(38)50-54/h6-23,26-27,29,31,39,44-45,50,55H,24-25,28,30H2,1-5H3/t31-,39?,44+,45-,48+/m0/s1
InChIKeyCVPVLIBXBPCTLA-PPTCEGMSSA-N
MW835.05 g/mol
LogP6.90
Rot. Bonds13

About (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23758965) has the molecular formula C48H50N6O6Si and a molecular weight of 835.05 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23758965
Molecular FormulaC48H50N6O6Si
Molecular Weight835.05 g/mol
Exact Mass834.36
IUPAC Name(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)N(Cc4cccc(-n5[nH]c6ccccc6c5=O)c4)c4ccc(OC)cc43)[C@H]2C)cc1
InChIInChI=1S/C48H50N6O6Si/c1-31-45(61(4,5)37-21-18-35(58-2)19-22-37)44(24-25-52-29-42(49-51-52)39(30-55)33-13-7-6-8-14-33)60-48(31)40-27-36(59-3)20-23-43(40)53(47(48)57)28-32-12-11-15-34(26-32)54-46(56)38-16-9-10-17-41(38)50-54/h6-23,26-27,29,31,39,44-45,50,55H,24-25,28,30H2,1-5H3/t31-,39?,44+,45-,48+/m0/s1
InChIKeyCVPVLIBXBPCTLA-PPTCEGMSSA-N
XLogP6.90
TPSA136.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23758965) is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]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(Cc4cccc(-n5[nH]c6ccccc6c5=O)c4)c4ccc(OC)cc43)[C@H]2C)cc1.
What is the InChIKey of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is CVPVLIBXBPCTLA-PPTCEGMSSA-N. The full InChI is InChI=1S/C48H50N6O6Si/c1-31-45(61(4,5)37-21-18-35(58-2)19-22-37)44(24-25-52-29-42(49-51-52)39(30-55)33-13-7-6-8-14-33)60-48(31)40-27-36(59-3)20-23-43(40)53(47(48)57)28-32-12-11-15-34(26-32)54-46(56)38-16-9-10-17-41(38)50-54/h6-23,26-27,29,31,39,44-45,50,55H,24-25,28,30H2,1-5H3/t31-,39?,44+,45-,48+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 835.05 g/mol, XLogP of 6.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).