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

C40H43IN2O5Si — CID 23872486

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

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23872486) has the molecular formula C40H43IN2O5Si and a molecular weight of 786.78 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23872486
• Molecular Formula: C40H43IN2O5Si
• Molecular Weight: 786.78 g/mol
• Exact Mass: 786.20
• IUPAC Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(I)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C40H43IN2O5Si/c1-26-38(49(3,4)33-17-15-32(47-2)16-18-33)36(22-37(45)42-24-29-13-9-8-12-28(29)20-31(42)25-44)48-40(26)34-21-30(41)14-19-35(34)43(39(40)46)23-27-10-6-5-7-11-27/h5-19,21,26,31,36,38,44H,20,22-25H2,1-4H3/t26-,31-,36+,38-,40+/m0/s1
• InChIKey: ILMGGUFMAKKOMH-ZCRQWZTCSA-N
• XLogP: 6.40
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.78
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23872486) is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(I)cc43)[C@H]2C)cc1.

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

The InChIKey is ILMGGUFMAKKOMH-ZCRQWZTCSA-N. The full InChI is InChI=1S/C40H43IN2O5Si/c1-26-38(49(3,4)33-17-15-32(47-2)16-18-33)36(22-37(45)42-24-29-13-9-8-12-28(29)20-31(42)25-44)48-40(26)34-21-30(41)14-19-35(34)43(39(40)46)23-27-10-6-5-7-11-27/h5-19,21,26,31,36,38,44H,20,22-25H2,1-4H3/t26-,31-,36+,38-,40+/m0/s1.

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

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 786.78 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23872486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).