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

C40H42IN3O7Si — CID 23984954

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

(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23984954) has the molecular formula C40H42IN3O7Si and a molecular weight of 831.78 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23984954
• Molecular Formula: C40H42IN3O7Si
• Molecular Weight: 831.78 g/mol
• Exact Mass: 831.18
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[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(Cc4ccc(I)cc4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1
• InChI: InChI=1S/C40H42IN3O7Si/c1-25-38(52(3,4)33-16-14-32(50-2)15-17-33)36(21-37(46)42-23-28-8-6-5-7-27(28)19-31(42)24-45)51-40(25)34-20-30(44(48)49)13-18-35(34)43(39(40)47)22-26-9-11-29(41)12-10-26/h5-18,20,25,31,36,38,45H,19,21-24H2,1-4H3/t25-,31-,36+,38-,40+/m0/s1
• InChIKey: FKXLLQXFIINVMT-HIHOFTEDSA-N
• XLogP: 6.31
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23984954) is (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[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(Cc4ccc(I)cc4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1.

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

The InChIKey is FKXLLQXFIINVMT-HIHOFTEDSA-N. The full InChI is InChI=1S/C40H42IN3O7Si/c1-25-38(52(3,4)33-16-14-32(50-2)15-17-33)36(21-37(46)42-23-28-8-6-5-7-27(28)19-31(42)24-45)51-40(25)34-20-30(44(48)49)13-18-35(34)43(39(40)47)22-26-9-11-29(41)12-10-26/h5-18,20,25,31,36,38,45H,19,21-24H2,1-4H3/t25-,31-,36+,38-,40+/m0/s1.

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

(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 831.78 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23984954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).