(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C49H57N7O5Si — CID 23900588

About (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23900588) has the molecular formula C49H57N7O5Si and a molecular weight of 852.12 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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23900588
• Molecular Formula: C49H57N7O5Si
• Molecular Weight: 852.12 g/mol
• Exact Mass: 851.42
• IUPAC Name: (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21
• InChI: InChI=1S/C49H57N7O5Si/c1-6-28-54-43-22-17-37(55-33-56(36-15-11-8-12-16-36)48(46(55)58)24-26-50-27-25-48)30-41(43)49(47(54)59)34(2)45(62(4,5)39-20-18-38(60-3)19-21-39)44(61-49)23-29-53-31-42(51-52-53)40(32-57)35-13-9-7-10-14-35/h6-22,30-31,34,40,44-45,50,57H,1,23-29,32-33H2,2-5H3/t34-,40?,44+,45-,49+/m1/s1
• InChIKey: ZMIASFAYWLGXSX-DTLDRFPJSA-N
• XLogP: 6.18
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.12
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23900588) is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21.

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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is ZMIASFAYWLGXSX-DTLDRFPJSA-N. The full InChI is InChI=1S/C49H57N7O5Si/c1-6-28-54-43-22-17-37(55-33-56(36-15-11-8-12-16-36)48(46(55)58)24-26-50-27-25-48)30-41(43)49(47(54)59)34(2)45(62(4,5)39-20-18-38(60-3)19-21-39)44(61-49)23-29-53-31-42(51-52-53)40(32-57)35-13-9-7-10-14-35/h6-22,30-31,34,40,44-45,50,57H,1,23-29,32-33H2,2-5H3/t34-,40?,44+,45-,49+/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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 852.12 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 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]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).