(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C36H42N2O5Si — CID 23956169

About (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956169) has the molecular formula C36H42N2O5Si and a molecular weight of 610.83 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956169
• Molecular Formula: C36H42N2O5Si
• Molecular Weight: 610.83 g/mol
• Exact Mass: 610.29
• IUPAC Name: (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2ccccc21
• InChI: InChI=1S/C36H42N2O5Si/c1-6-19-37-31-14-10-9-13-30(31)36(35(37)41)24(2)34(44(4,5)29-17-15-28(42-3)16-18-29)32(43-36)21-33(40)38-22-26-12-8-7-11-25(26)20-27(38)23-39/h6-18,24,27,32,34,39H,1,19-23H2,2-5H3/t24-,27+,32+,34-,36+/m1/s1
• InChIKey: VPXJYIQRJYAEJQ-SJFOZMINSA-N
• XLogP: 4.78
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23956169) is (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2ccccc21.

What is the InChIKey of (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is VPXJYIQRJYAEJQ-SJFOZMINSA-N. The full InChI is InChI=1S/C36H42N2O5Si/c1-6-19-37-31-14-10-9-13-30(31)36(35(37)41)24(2)34(44(4,5)29-17-15-28(42-3)16-18-29)32(43-36)21-33(40)38-22-26-12-8-7-11-25(26)20-27(38)23-39/h6-18,24,27,32,34,39H,1,19-23H2,2-5H3/t24-,27+,32+,34-,36+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 610.83 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).