N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

C47H48N4O9Si — CID 23788283

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23788283) has the molecular formula C47H48N4O9Si and a molecular weight of 841.01 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• PubChem CID: 23788283
• Molecular Formula: C47H48N4O9Si
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.32
• IUPAC Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C47H48N4O9Si/c1-31-45(61(3,4)37-20-18-36(58-2)19-21-37)42(27-43(53)48(23-24-52)28-32-11-6-5-7-12-32)60-47(31)38-26-35(51(56)57)17-22-39(38)49(46(47)55)29-33-13-10-14-34(25-33)50-40-15-8-9-16-41(40)59-30-44(50)54/h5-22,25-26,31,42,45,52H,23-24,27-30H2,1-4H3/t31-,42+,45-,47+/m1/s1
• InChIKey: WHEHYJWGRRQGKV-PVHRNANBSA-N
• XLogP: 6.83
• TPSA: 151.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (CID 23788283) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)COc6ccccc65)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.

What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The InChIKey is WHEHYJWGRRQGKV-PVHRNANBSA-N. The full InChI is InChI=1S/C47H48N4O9Si/c1-31-45(61(3,4)37-20-18-36(58-2)19-21-37)42(27-43(53)48(23-24-52)28-32-11-6-5-7-12-32)60-47(31)38-26-35(51(56)57)17-22-39(38)49(46(47)55)29-33-13-10-14-34(25-33)50-40-15-8-9-16-41(40)59-30-44(50)54/h5-22,25-26,31,42,45,52H,23-24,27-30H2,1-4H3/t31-,42+,45-,47+/m1/s1.

What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 841.01 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).