N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

C47H48BrN3O6Si — CID 23901599

About N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23901599) has the molecular formula C47H48BrN3O6Si and a molecular weight of 858.91 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23901599
• Molecular Formula: C47H48BrN3O6Si
• Molecular Weight: 858.91 g/mol
• Exact Mass: 857.25
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)c5ccccc5)cc4)c4ccc(Br)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C47H48BrN3O6Si/c1-30-44(58(3,4)39-21-19-38(56-2)20-22-39)42(26-43(53)50-28-34-13-9-8-12-33(34)24-37(50)29-52)57-47(30)40-25-35(48)16-23-41(40)51(46(47)55)27-31-14-17-36(18-15-31)49-45(54)32-10-6-5-7-11-32/h5-23,25,30,37,42,44,52H,24,26-29H2,1-4H3,(H,49,54)/t30-,37+,42+,44-,47+/m1/s1
• InChIKey: ZWGBEGYZQBGXFW-VQQGXLDQSA-N
• XLogP: 7.81
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.91
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23901599) is N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)c5ccccc5)cc4)c4ccc(Br)cc43)[C@@H]2C)cc1.

What is the InChIKey of N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The InChIKey is ZWGBEGYZQBGXFW-VQQGXLDQSA-N. The full InChI is InChI=1S/C47H48BrN3O6Si/c1-30-44(58(3,4)39-21-19-38(56-2)20-22-39)42(26-43(53)50-28-34-13-9-8-12-33(34)24-37(50)29-52)57-47(30)40-25-35(48)16-23-41(40)51(46(47)55)27-31-14-17-36(18-15-31)49-45(54)32-10-6-5-7-11-32/h5-23,25,30,37,42,44,52H,24,26-29H2,1-4H3,(H,49,54)/t30-,37+,42+,44-,47+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 858.91 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23901599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).