N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide

C53H62N4O6Si — CID 23787255

About N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23787255) has the molecular formula C53H62N4O6Si and a molecular weight of 879.19 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23787255
• Molecular Formula: C53H62N4O6Si
• Molecular Weight: 879.19 g/mol
• Exact Mass: 878.44
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C53H62N4O6Si/c1-34(2)13-12-14-35(3)25-26-56-47-24-19-40(55-49(59)28-39-31-54-46-18-11-10-17-44(39)46)29-45(47)53(52(56)61)36(4)51(64(6,7)43-22-20-42(62-5)21-23-43)48(63-53)30-50(60)57-32-38-16-9-8-15-37(38)27-41(57)33-58/h8-11,13,15-25,29,31,36,41,48,51,54,58H,12,14,26-28,30,32-33H2,1-7H3,(H,55,59)/b35-25+/t36-,41+,48+,51-,53+/m1/s1
• InChIKey: OJLVHHDUONIXLU-NZONFMPBSA-N
• XLogP: 8.95
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.19
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23787255) is N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc43)[C@@H]2C)cc1.

What is the InChIKey of N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is OJLVHHDUONIXLU-NZONFMPBSA-N. The full InChI is InChI=1S/C53H62N4O6Si/c1-34(2)13-12-14-35(3)25-26-56-47-24-19-40(55-49(59)28-39-31-54-46-18-11-10-17-44(39)46)29-45(47)53(52(56)61)36(4)51(64(6,7)43-22-20-42(62-5)21-23-43)48(63-53)30-50(60)57-32-38-16-9-8-15-37(38)27-41(57)33-58/h8-11,13,15-25,29,31,36,41,48,51,54,58H,12,14,26-28,30,32-33H2,1-7H3,(H,55,59)/b35-25+/t36-,41+,48+,51-,53+/m1/s1.

What are the key properties of N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide?

N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 879.19 g/mol, XLogP of 8.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-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]-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23787255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).