N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C42H45BrN4O6Si — CID 23816840

About N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23816840) has the molecular formula C42H45BrN4O6Si and a molecular weight of 809.83 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23816840
• Molecular Formula: C42H45BrN4O6Si
• Molecular Weight: 809.83 g/mol
• Exact Mass: 808.23
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N3N=C(c4ccccc4)CCC3=O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C42H45BrN4O6Si/c1-28-40(54(2,3)52)37(25-39(50)45(22-23-48)26-29-10-6-4-7-11-29)53-42(28)34-24-32(43)16-20-36(34)46(41(42)51)27-30-14-17-33(18-15-30)47-38(49)21-19-35(44-47)31-12-8-5-9-13-31/h4-18,20,24,28,37,40,48,52H,19,21-23,25-27H2,1-3H3/t28-,37+,40-,42+/m0/s1
• InChIKey: FHRZESXVLQYWTM-ZVGPKWSQSA-N
• XLogP: 6.74
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.83
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23816840) is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N3N=C(c4ccccc4)CCC3=O)cc1)c1ccc(Br)cc12.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is FHRZESXVLQYWTM-ZVGPKWSQSA-N. The full InChI is InChI=1S/C42H45BrN4O6Si/c1-28-40(54(2,3)52)37(25-39(50)45(22-23-48)26-29-10-6-4-7-11-29)53-42(28)34-24-32(43)16-20-36(34)46(41(42)51)27-30-14-17-33(18-15-30)47-38(49)21-19-35(44-47)31-12-8-5-9-13-31/h4-18,20,24,28,37,40,48,52H,19,21-23,25-27H2,1-3H3/t28-,37+,40-,42+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 809.83 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23816840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).